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#include <algorithm> |
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#include <cstdlib> |
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#include <iostream> |
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#include <cmath> |
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#include <string> |
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|
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#include "SimSetup.hpp" |
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#include "ReadWrite.hpp" |
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#include "parse_me.h" |
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#include "Integrator.hpp" |
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#include "simError.h" |
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#include "mpiSimulation.hpp" |
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#endif |
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|
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// some defines for ensemble and Forcefield cases |
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|
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#define NVE_ENS 0 |
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#define NVT_ENS 1 |
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#define NPTi_ENS 2 |
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#define NPTf_ENS 3 |
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#define NPTim_ENS 4 |
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#define NPTfm_ENS 5 |
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|
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#define FF_DUFF 0 |
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#define FF_LJ 1 |
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#define FF_EAM 2 |
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|
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using namespace std; |
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|
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SimSetup::SimSetup(){ |
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|
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isInfoArray = 0; |
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nInfo = 1; |
37 |
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|
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stamps = new MakeStamps(); |
39 |
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globals = new Globals(); |
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|
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|
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "SimSetup creation successful" ); |
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MPIcheckPoint(); |
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delete globals; |
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} |
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|
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void SimSetup::setSimInfo( SimInfo* the_info, int theNinfo ) { |
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info = the_info; |
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nInfo = theNinfo; |
56 |
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isInfoArray = 1; |
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} |
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|
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|
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void SimSetup::parseFile( char* fileName ){ |
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|
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#ifdef IS_MPI |
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|
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#endif // is_mpi |
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|
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void SimSetup::createSim( void ){ |
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void SimSetup::createSim(void){ |
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|
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MakeStamps *the_stamps; |
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Globals* the_globals; |
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int i, j; |
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int i, j, k, globalAtomIndex; |
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|
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// gather all of the information from the Bass file |
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|
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// get the stamps and globals; |
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the_stamps = stamps; |
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the_globals = globals; |
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std::cerr << "gathering info\n"; |
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|
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// set the easy ones first |
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simnfo->target_temp = the_globals->getTargetTemp(); |
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simnfo->dt = the_globals->getDt(); |
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simnfo->run_time = the_globals->getRunTime(); |
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gatherInfo(); |
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|
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// get the ones we know are there, yet still may need some work. |
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n_components = the_globals->getNComponents(); |
82 |
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strcpy( force_field, the_globals->getForceField() ); |
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strcpy( ensemble, the_globals->getEnsemble() ); |
84 |
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strcpy( simnfo->ensemble, ensemble ); |
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// creation of complex system objects |
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|
107 |
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strcpy( simnfo->mixingRule, the_globals->getMixingRule() ); |
87 |
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simnfo->usePBC = the_globals->getPBC(); |
88 |
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|
107 |
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std::cerr << "creating system objects\n"; |
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|
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sysObjectsCreation(); |
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|
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if( !strcmp( force_field, "TraPPE" ) ) the_ff = new TraPPEFF(); |
92 |
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else if( !strcmp( force_field, "DipoleTest" ) ) the_ff = new DipoleTestFF(); |
93 |
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else if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF(); |
94 |
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else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF(); |
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else{ |
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sprintf( painCave.errMsg, |
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"SimSetup Error. Unrecognized force field -> %s\n", |
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force_field ); |
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painCave.isFatal = 1; |
100 |
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simError(); |
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} |
102 |
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|
103 |
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "ForceField creation successful" ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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|
111 |
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// check on the post processing info |
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|
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std::cerr << "performing final info check.\n"; |
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|
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// get the components and calculate the tot_nMol and indvidual n_mol |
111 |
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the_components = the_globals->getComponents(); |
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components_nmol = new int[n_components]; |
113 |
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comp_stamps = new MoleculeStamp*[n_components]; |
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finalInfoCheck(); |
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|
117 |
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if( !the_globals->haveNMol() ){ |
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// we don't have the total number of molecules, so we assume it is |
117 |
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// given in each component |
117 |
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// initialize the system coordinates |
118 |
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|
119 |
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tot_nmol = 0; |
120 |
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for( i=0; i<n_components; i++ ){ |
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std::cerr << "about to init coords\n"; |
120 |
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|
121 |
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if( !the_components[i]->haveNMol() ){ |
123 |
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// we have a problem |
124 |
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sprintf( painCave.errMsg, |
125 |
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"SimSetup Error. No global NMol or component NMol" |
126 |
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" given. Cannot calculate the number of atoms.\n" ); |
127 |
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painCave.isFatal = 1; |
128 |
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simError(); |
129 |
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} |
121 |
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if( !isInfoArray ) initSystemCoords(); |
122 |
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|
123 |
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tot_nmol += the_components[i]->getNMol(); |
132 |
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components_nmol[i] = the_components[i]->getNMol(); |
133 |
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} |
134 |
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} |
135 |
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else{ |
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sprintf( painCave.errMsg, |
137 |
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"SimSetup error.\n" |
138 |
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"\tSorry, the ability to specify total" |
139 |
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" nMols and then give molfractions in the components\n" |
140 |
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"\tis not currently supported." |
141 |
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" Please give nMol in the components.\n" ); |
142 |
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painCave.isFatal = 1; |
143 |
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simError(); |
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|
145 |
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|
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// tot_nmol = the_globals->getNMol(); |
147 |
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|
148 |
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// //we have the total number of molecules, now we check for molfractions |
149 |
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// for( i=0; i<n_components; i++ ){ |
150 |
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|
151 |
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// if( !the_components[i]->haveMolFraction() ){ |
152 |
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|
153 |
< |
// if( !the_components[i]->haveNMol() ){ |
154 |
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// //we have a problem |
155 |
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// std::cerr << "SimSetup error. Neither molFraction nor " |
156 |
< |
// << " nMol was given in component |
157 |
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|
158 |
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} |
123 |
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// make the output filenames |
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|
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makeOutNames(); |
126 |
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|
127 |
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// make the integrator |
128 |
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|
129 |
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makeIntegrator(); |
130 |
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|
131 |
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "Have the number of components" ); |
133 |
< |
MPIcheckPoint(); |
163 |
< |
#endif // is_mpi |
132 |
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mpiSim->mpiRefresh(); |
133 |
> |
#endif |
134 |
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|
135 |
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// make an array of molecule stamps that match the components used. |
166 |
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// also extract the used stamps out into a separate linked list |
135 |
> |
// initialize the Fortran |
136 |
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|
137 |
< |
simnfo->nComponents = n_components; |
169 |
< |
simnfo->componentsNmol = components_nmol; |
170 |
< |
simnfo->compStamps = comp_stamps; |
171 |
< |
simnfo->headStamp = new LinkedMolStamp(); |
172 |
< |
|
173 |
< |
char* id; |
174 |
< |
LinkedMolStamp* headStamp = simnfo->headStamp; |
175 |
< |
LinkedMolStamp* currentStamp = NULL; |
176 |
< |
for( i=0; i<n_components; i++ ){ |
137 |
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initFortran(); |
138 |
|
|
178 |
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id = the_components[i]->getType(); |
179 |
– |
comp_stamps[i] = NULL; |
180 |
– |
|
181 |
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// check to make sure the component isn't already in the list |
139 |
|
|
183 |
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comp_stamps[i] = headStamp->match( id ); |
184 |
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if( comp_stamps[i] == NULL ){ |
185 |
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|
186 |
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// extract the component from the list; |
187 |
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|
188 |
– |
currentStamp = the_stamps->extractMolStamp( id ); |
189 |
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if( currentStamp == NULL ){ |
190 |
– |
sprintf( painCave.errMsg, |
191 |
– |
"SimSetup error: Component \"%s\" was not found in the " |
192 |
– |
"list of declared molecules\n", |
193 |
– |
id ); |
194 |
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painCave.isFatal = 1; |
195 |
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simError(); |
196 |
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} |
197 |
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|
198 |
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headStamp->add( currentStamp ); |
199 |
– |
comp_stamps[i] = headStamp->match( id ); |
200 |
– |
} |
201 |
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} |
140 |
|
|
141 |
< |
#ifdef IS_MPI |
204 |
< |
strcpy( checkPointMsg, "Component stamps successfully extracted\n" ); |
205 |
< |
MPIcheckPoint(); |
206 |
< |
#endif // is_mpi |
207 |
< |
|
141 |
> |
} |
142 |
|
|
143 |
|
|
144 |
+ |
void SimSetup::makeMolecules( void ){ |
145 |
|
|
146 |
< |
// caclulate the number of atoms, bonds, bends and torsions |
146 |
> |
int k,l; |
147 |
> |
int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset; |
148 |
> |
molInit molInfo; |
149 |
> |
DirectionalAtom* dAtom; |
150 |
> |
LinkedAssign* extras; |
151 |
> |
LinkedAssign* current_extra; |
152 |
> |
AtomStamp* currentAtom; |
153 |
> |
BondStamp* currentBond; |
154 |
> |
BendStamp* currentBend; |
155 |
> |
TorsionStamp* currentTorsion; |
156 |
|
|
157 |
< |
tot_atoms = 0; |
158 |
< |
tot_bonds = 0; |
159 |
< |
tot_bends = 0; |
216 |
< |
tot_torsions = 0; |
217 |
< |
for( i=0; i<n_components; i++ ){ |
218 |
< |
|
219 |
< |
tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms(); |
220 |
< |
tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds(); |
221 |
< |
tot_bends += components_nmol[i] * comp_stamps[i]->getNBends(); |
222 |
< |
tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions(); |
223 |
< |
} |
157 |
> |
bond_pair* theBonds; |
158 |
> |
bend_set* theBends; |
159 |
> |
torsion_set* theTorsions; |
160 |
|
|
225 |
– |
tot_SRI = tot_bonds + tot_bends + tot_torsions; |
226 |
– |
|
227 |
– |
simnfo->n_atoms = tot_atoms; |
228 |
– |
simnfo->n_bonds = tot_bonds; |
229 |
– |
simnfo->n_bends = tot_bends; |
230 |
– |
simnfo->n_torsions = tot_torsions; |
231 |
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simnfo->n_SRI = tot_SRI; |
232 |
– |
simnfo->n_mol = tot_nmol; |
233 |
– |
|
161 |
|
|
162 |
< |
#ifdef IS_MPI |
162 |
> |
//init the forceField paramters |
163 |
|
|
164 |
< |
// divide the molecules among processors here. |
238 |
< |
|
239 |
< |
mpiSim = new mpiSimulation( simnfo ); |
240 |
< |
|
241 |
< |
|
164 |
> |
the_ff->readParams(); |
165 |
|
|
243 |
– |
globalIndex = mpiSim->divideLabor(); |
244 |
– |
|
245 |
– |
|
246 |
– |
|
247 |
– |
// set up the local variables |
166 |
|
|
167 |
< |
int localMol, allMol; |
250 |
< |
int local_atoms, local_bonds, local_bends, local_torsions, local_SRI; |
251 |
< |
|
252 |
< |
allMol = 0; |
253 |
< |
localMol = 0; |
254 |
< |
local_atoms = 0; |
255 |
< |
local_bonds = 0; |
256 |
< |
local_bends = 0; |
257 |
< |
local_torsions = 0; |
258 |
< |
for( i=0; i<n_components; i++ ){ |
167 |
> |
// init the atoms |
168 |
|
|
169 |
< |
for( j=0; j<components_nmol[i]; j++ ){ |
261 |
< |
|
262 |
< |
if( mpiSim->getMyMolStart() <= allMol && |
263 |
< |
allMol <= mpiSim->getMyMolEnd() ){ |
264 |
< |
|
265 |
< |
local_atoms += comp_stamps[i]->getNAtoms(); |
266 |
< |
local_bonds += comp_stamps[i]->getNBonds(); |
267 |
< |
local_bends += comp_stamps[i]->getNBends(); |
268 |
< |
local_torsions += comp_stamps[i]->getNTorsions(); |
269 |
< |
localMol++; |
270 |
< |
} |
271 |
< |
allMol++; |
272 |
< |
} |
273 |
< |
} |
274 |
< |
local_SRI = local_bonds + local_bends + local_torsions; |
169 |
> |
double ux, uy, uz, u, uSqr; |
170 |
|
|
171 |
+ |
for(k=0; k<nInfo; k++){ |
172 |
+ |
|
173 |
+ |
the_ff->setSimInfo( &(info[k]) ); |
174 |
|
|
175 |
< |
simnfo->n_atoms = mpiSim->getMyNlocal(); |
176 |
< |
|
177 |
< |
if( local_atoms != simnfo->n_atoms ){ |
178 |
< |
sprintf( painCave.errMsg, |
179 |
< |
"SimSetup error: mpiSim's localAtom (%d) and SimSetup's" |
282 |
< |
" localAtom (%d) are note equal.\n", |
283 |
< |
simnfo->n_atoms, |
284 |
< |
local_atoms ); |
285 |
< |
painCave.isFatal = 1; |
286 |
< |
simError(); |
287 |
< |
} |
175 |
> |
atomOffset = 0; |
176 |
> |
excludeOffset = 0; |
177 |
> |
for(i=0; i<info[k].n_mol; i++){ |
178 |
> |
|
179 |
> |
stampID = info[k].molecules[i].getStampID(); |
180 |
|
|
181 |
< |
simnfo->n_bonds = local_bonds; |
182 |
< |
simnfo->n_bends = local_bends; |
183 |
< |
simnfo->n_torsions = local_torsions; |
184 |
< |
simnfo->n_SRI = local_SRI; |
185 |
< |
simnfo->n_mol = localMol; |
181 |
> |
molInfo.nAtoms = comp_stamps[stampID]->getNAtoms(); |
182 |
> |
molInfo.nBonds = comp_stamps[stampID]->getNBonds(); |
183 |
> |
molInfo.nBends = comp_stamps[stampID]->getNBends(); |
184 |
> |
molInfo.nTorsions = comp_stamps[stampID]->getNTorsions(); |
185 |
> |
molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions; |
186 |
> |
|
187 |
> |
molInfo.myAtoms = &(info[k].atoms[atomOffset]); |
188 |
> |
molInfo.myExcludes = &(info[k].excludes[excludeOffset]); |
189 |
> |
molInfo.myBonds = new Bond*[molInfo.nBonds]; |
190 |
> |
molInfo.myBends = new Bend*[molInfo.nBends]; |
191 |
> |
molInfo.myTorsions = new Torsion*[molInfo.nTorsions]; |
192 |
|
|
193 |
< |
strcpy( checkPointMsg, "Passed nlocal consistency check." ); |
194 |
< |
MPIcheckPoint(); |
193 |
> |
theBonds = new bond_pair[molInfo.nBonds]; |
194 |
> |
theBends = new bend_set[molInfo.nBends]; |
195 |
> |
theTorsions = new torsion_set[molInfo.nTorsions]; |
196 |
> |
|
197 |
> |
// make the Atoms |
198 |
> |
|
199 |
> |
for(j=0; j<molInfo.nAtoms; j++){ |
200 |
> |
|
201 |
> |
currentAtom = comp_stamps[stampID]->getAtom( j ); |
202 |
> |
if( currentAtom->haveOrientation() ){ |
203 |
> |
|
204 |
> |
dAtom = new DirectionalAtom( (j + atomOffset), |
205 |
> |
info[k].getConfiguration() ); |
206 |
> |
info[k].n_oriented++; |
207 |
> |
molInfo.myAtoms[j] = dAtom; |
208 |
> |
|
209 |
> |
ux = currentAtom->getOrntX(); |
210 |
> |
uy = currentAtom->getOrntY(); |
211 |
> |
uz = currentAtom->getOrntZ(); |
212 |
> |
|
213 |
> |
uSqr = (ux * ux) + (uy * uy) + (uz * uz); |
214 |
> |
|
215 |
> |
u = sqrt( uSqr ); |
216 |
> |
ux = ux / u; |
217 |
> |
uy = uy / u; |
218 |
> |
uz = uz / u; |
219 |
> |
|
220 |
> |
dAtom->setSUx( ux ); |
221 |
> |
dAtom->setSUy( uy ); |
222 |
> |
dAtom->setSUz( uz ); |
223 |
> |
} |
224 |
> |
else{ |
225 |
> |
molInfo.myAtoms[j] = new GeneralAtom( (j + atomOffset), |
226 |
> |
info[k].getConfiguration() ); |
227 |
> |
} |
228 |
> |
molInfo.myAtoms[j]->setType( currentAtom->getType() ); |
229 |
> |
|
230 |
> |
#ifdef IS_MPI |
231 |
> |
|
232 |
> |
molInfo.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] ); |
233 |
> |
|
234 |
> |
#endif // is_mpi |
235 |
> |
} |
236 |
> |
|
237 |
> |
// make the bonds |
238 |
> |
for(j=0; j<molInfo.nBonds; j++){ |
239 |
> |
|
240 |
> |
currentBond = comp_stamps[stampID]->getBond( j ); |
241 |
> |
theBonds[j].a = currentBond->getA() + atomOffset; |
242 |
> |
theBonds[j].b = currentBond->getB() + atomOffset; |
243 |
> |
|
244 |
> |
exI = theBonds[j].a; |
245 |
> |
exJ = theBonds[j].b; |
246 |
> |
|
247 |
> |
// exclude_I must always be the smaller of the pair |
248 |
> |
if( exI > exJ ){ |
249 |
> |
tempEx = exI; |
250 |
> |
exI = exJ; |
251 |
> |
exJ = tempEx; |
252 |
> |
} |
253 |
> |
#ifdef IS_MPI |
254 |
> |
tempEx = exI; |
255 |
> |
exI = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
256 |
> |
tempEx = exJ; |
257 |
> |
exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
258 |
> |
|
259 |
> |
info[k].excludes[j+excludeOffset]->setPair( exI, exJ ); |
260 |
> |
#else // isn't MPI |
261 |
> |
|
262 |
> |
info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
263 |
> |
#endif //is_mpi |
264 |
> |
} |
265 |
> |
excludeOffset += molInfo.nBonds; |
266 |
> |
|
267 |
> |
//make the bends |
268 |
> |
for(j=0; j<molInfo.nBends; j++){ |
269 |
> |
|
270 |
> |
currentBend = comp_stamps[stampID]->getBend( j ); |
271 |
> |
theBends[j].a = currentBend->getA() + atomOffset; |
272 |
> |
theBends[j].b = currentBend->getB() + atomOffset; |
273 |
> |
theBends[j].c = currentBend->getC() + atomOffset; |
274 |
> |
|
275 |
> |
if( currentBend->haveExtras() ){ |
276 |
> |
|
277 |
> |
extras = currentBend->getExtras(); |
278 |
> |
current_extra = extras; |
279 |
> |
|
280 |
> |
while( current_extra != NULL ){ |
281 |
> |
if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){ |
282 |
> |
|
283 |
> |
switch( current_extra->getType() ){ |
284 |
> |
|
285 |
> |
case 0: |
286 |
> |
theBends[j].ghost = |
287 |
> |
current_extra->getInt() + atomOffset; |
288 |
> |
theBends[j].isGhost = 1; |
289 |
> |
break; |
290 |
> |
|
291 |
> |
case 1: |
292 |
> |
theBends[j].ghost = |
293 |
> |
(int)current_extra->getDouble() + atomOffset; |
294 |
> |
theBends[j].isGhost = 1; |
295 |
> |
break; |
296 |
> |
|
297 |
> |
default: |
298 |
> |
sprintf( painCave.errMsg, |
299 |
> |
"SimSetup Error: ghostVectorSource was neither a " |
300 |
> |
"double nor an int.\n" |
301 |
> |
"-->Bend[%d] in %s\n", |
302 |
> |
j, comp_stamps[stampID]->getID() ); |
303 |
> |
painCave.isFatal = 1; |
304 |
> |
simError(); |
305 |
> |
} |
306 |
> |
} |
307 |
> |
|
308 |
> |
else{ |
309 |
> |
|
310 |
> |
sprintf( painCave.errMsg, |
311 |
> |
"SimSetup Error: unhandled bend assignment:\n" |
312 |
> |
" -->%s in Bend[%d] in %s\n", |
313 |
> |
current_extra->getlhs(), |
314 |
> |
j, comp_stamps[stampID]->getID() ); |
315 |
> |
painCave.isFatal = 1; |
316 |
> |
simError(); |
317 |
> |
} |
318 |
> |
|
319 |
> |
current_extra = current_extra->getNext(); |
320 |
> |
} |
321 |
> |
} |
322 |
> |
|
323 |
> |
if( !theBends[j].isGhost ){ |
324 |
> |
|
325 |
> |
exI = theBends[j].a; |
326 |
> |
exJ = theBends[j].c; |
327 |
> |
} |
328 |
> |
else{ |
329 |
> |
|
330 |
> |
exI = theBends[j].a; |
331 |
> |
exJ = theBends[j].b; |
332 |
> |
} |
333 |
> |
|
334 |
> |
// exclude_I must always be the smaller of the pair |
335 |
> |
if( exI > exJ ){ |
336 |
> |
tempEx = exI; |
337 |
> |
exI = exJ; |
338 |
> |
exJ = tempEx; |
339 |
> |
} |
340 |
> |
#ifdef IS_MPI |
341 |
> |
tempEx = exI; |
342 |
> |
exI = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
343 |
> |
tempEx = exJ; |
344 |
> |
exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
345 |
> |
|
346 |
> |
info[k].excludes[j+excludeOffset]->setPair( exI, exJ ); |
347 |
> |
#else // isn't MPI |
348 |
> |
info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
349 |
> |
#endif //is_mpi |
350 |
> |
} |
351 |
> |
excludeOffset += molInfo.nBends; |
352 |
> |
|
353 |
> |
for(j=0; j<molInfo.nTorsions; j++){ |
354 |
> |
|
355 |
> |
currentTorsion = comp_stamps[stampID]->getTorsion( j ); |
356 |
> |
theTorsions[j].a = currentTorsion->getA() + atomOffset; |
357 |
> |
theTorsions[j].b = currentTorsion->getB() + atomOffset; |
358 |
> |
theTorsions[j].c = currentTorsion->getC() + atomOffset; |
359 |
> |
theTorsions[j].d = currentTorsion->getD() + atomOffset; |
360 |
> |
|
361 |
> |
exI = theTorsions[j].a; |
362 |
> |
exJ = theTorsions[j].d; |
363 |
> |
|
364 |
> |
// exclude_I must always be the smaller of the pair |
365 |
> |
if( exI > exJ ){ |
366 |
> |
tempEx = exI; |
367 |
> |
exI = exJ; |
368 |
> |
exJ = tempEx; |
369 |
> |
} |
370 |
> |
#ifdef IS_MPI |
371 |
> |
tempEx = exI; |
372 |
> |
exI = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
373 |
> |
tempEx = exJ; |
374 |
> |
exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
375 |
> |
|
376 |
> |
info[k].excludes[j+excludeOffset]->setPair( exI, exJ ); |
377 |
> |
#else // isn't MPI |
378 |
> |
info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
379 |
> |
#endif //is_mpi |
380 |
> |
} |
381 |
> |
excludeOffset += molInfo.nTorsions; |
382 |
> |
|
383 |
> |
|
384 |
> |
// send the arrays off to the forceField for init. |
385 |
> |
|
386 |
> |
the_ff->initializeAtoms( molInfo.nAtoms, molInfo.myAtoms ); |
387 |
> |
the_ff->initializeBonds( molInfo.nBonds, molInfo.myBonds, theBonds ); |
388 |
> |
the_ff->initializeBends( molInfo.nBends, molInfo.myBends, theBends ); |
389 |
> |
the_ff->initializeTorsions( molInfo.nTorsions, molInfo.myTorsions, theTorsions ); |
390 |
> |
|
391 |
> |
|
392 |
> |
info[k].molecules[i].initialize( molInfo ); |
393 |
> |
|
394 |
> |
|
395 |
> |
atomOffset += molInfo.nAtoms; |
396 |
> |
delete[] theBonds; |
397 |
> |
delete[] theBends; |
398 |
> |
delete[] theTorsions; |
399 |
> |
} |
400 |
> |
} |
401 |
|
|
402 |
< |
|
402 |
> |
#ifdef IS_MPI |
403 |
> |
sprintf( checkPointMsg, "all molecules initialized succesfully" ); |
404 |
> |
MPIcheckPoint(); |
405 |
|
#endif // is_mpi |
406 |
|
|
407 |
+ |
// clean up the forcefield |
408 |
|
|
409 |
< |
// create the atom and short range interaction arrays |
409 |
> |
the_ff->calcRcut(); |
410 |
> |
the_ff->cleanMe(); |
411 |
> |
|
412 |
> |
} |
413 |
|
|
414 |
< |
Atom::createArrays(simnfo->n_atoms); |
305 |
< |
the_atoms = new Atom*[simnfo->n_atoms]; |
306 |
< |
the_molecules = new Molecule[simnfo->n_mol]; |
414 |
> |
void SimSetup::initFromBass( void ){ |
415 |
|
|
416 |
+ |
int i, j, k; |
417 |
+ |
int n_cells; |
418 |
+ |
double cellx, celly, cellz; |
419 |
+ |
double temp1, temp2, temp3; |
420 |
+ |
int n_per_extra; |
421 |
+ |
int n_extra; |
422 |
+ |
int have_extra, done; |
423 |
|
|
424 |
< |
if( simnfo->n_SRI ){ |
425 |
< |
Exclude::createArray(simnfo->n_SRI); |
426 |
< |
the_excludes = new Exclude*[simnfo->n_SRI]; |
427 |
< |
simnfo->globalExcludes = new int; |
313 |
< |
simnfo->n_exclude = tot_SRI; |
314 |
< |
} |
315 |
< |
else{ |
316 |
< |
|
317 |
< |
Exclude::createArray( 1 ); |
318 |
< |
the_excludes = new Exclude*; |
319 |
< |
the_excludes[0] = new Exclude(0); |
320 |
< |
the_excludes[0]->setPair( 0,0 ); |
321 |
< |
simnfo->globalExcludes = new int; |
322 |
< |
simnfo->globalExcludes[0] = 0; |
323 |
< |
simnfo->n_exclude = 0; |
324 |
< |
} |
424 |
> |
double vel[3]; |
425 |
> |
vel[0] = 0.0; |
426 |
> |
vel[1] = 0.0; |
427 |
> |
vel[2] = 0.0; |
428 |
|
|
429 |
< |
// set the arrays into the SimInfo object |
429 |
> |
temp1 = (double)tot_nmol / 4.0; |
430 |
> |
temp2 = pow( temp1, ( 1.0 / 3.0 ) ); |
431 |
> |
temp3 = ceil( temp2 ); |
432 |
|
|
433 |
< |
simnfo->atoms = the_atoms; |
434 |
< |
simnfo->sr_interactions = the_sris; |
435 |
< |
simnfo->nGlobalExcludes = 0; |
331 |
< |
simnfo->excludes = the_excludes; |
433 |
> |
have_extra =0; |
434 |
> |
if( temp2 < temp3 ){ // we have a non-complete lattice |
435 |
> |
have_extra =1; |
436 |
|
|
437 |
< |
|
438 |
< |
// get some of the tricky things that may still be in the globals |
439 |
< |
|
440 |
< |
|
441 |
< |
if( the_globals->haveBox() ){ |
442 |
< |
simnfo->box_x = the_globals->getBox(); |
443 |
< |
simnfo->box_y = the_globals->getBox(); |
340 |
< |
simnfo->box_z = the_globals->getBox(); |
341 |
< |
} |
342 |
< |
else if( the_globals->haveDensity() ){ |
437 |
> |
n_cells = (int)temp3 - 1; |
438 |
> |
cellx = info[0].boxL[0] / temp3; |
439 |
> |
celly = info[0].boxL[1] / temp3; |
440 |
> |
cellz = info[0].boxL[2] / temp3; |
441 |
> |
n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells ); |
442 |
> |
temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) ); |
443 |
> |
n_per_extra = (int)ceil( temp1 ); |
444 |
|
|
445 |
< |
double vol; |
345 |
< |
vol = (double)tot_nmol / the_globals->getDensity(); |
346 |
< |
simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) ); |
347 |
< |
simnfo->box_y = simnfo->box_x; |
348 |
< |
simnfo->box_z = simnfo->box_x; |
349 |
< |
} |
350 |
< |
else{ |
351 |
< |
if( !the_globals->haveBoxX() ){ |
445 |
> |
if( n_per_extra > 4){ |
446 |
|
sprintf( painCave.errMsg, |
447 |
< |
"SimSetup error, no periodic BoxX size given.\n" ); |
447 |
> |
"SimSetup error. There has been an error in constructing" |
448 |
> |
" the non-complete lattice.\n" ); |
449 |
|
painCave.isFatal = 1; |
450 |
|
simError(); |
451 |
|
} |
357 |
– |
simnfo->box_x = the_globals->getBoxX(); |
358 |
– |
|
359 |
– |
if( !the_globals->haveBoxY() ){ |
360 |
– |
sprintf( painCave.errMsg, |
361 |
– |
"SimSetup error, no periodic BoxY size given.\n" ); |
362 |
– |
painCave.isFatal = 1; |
363 |
– |
simError(); |
364 |
– |
} |
365 |
– |
simnfo->box_y = the_globals->getBoxY(); |
366 |
– |
|
367 |
– |
if( !the_globals->haveBoxZ() ){ |
368 |
– |
sprintf( painCave.errMsg, |
369 |
– |
"SimSetup error, no periodic BoxZ size given.\n" ); |
370 |
– |
painCave.isFatal = 1; |
371 |
– |
simError(); |
372 |
– |
} |
373 |
– |
simnfo->box_z = the_globals->getBoxZ(); |
452 |
|
} |
453 |
+ |
else{ |
454 |
+ |
n_cells = (int)temp3; |
455 |
+ |
cellx = info[0].boxL[0] / temp3; |
456 |
+ |
celly = info[0].boxL[1] / temp3; |
457 |
+ |
cellz = info[0].boxL[2] / temp3; |
458 |
+ |
} |
459 |
|
|
460 |
< |
#ifdef IS_MPI |
461 |
< |
strcpy( checkPointMsg, "Box size set up" ); |
462 |
< |
MPIcheckPoint(); |
463 |
< |
#endif // is_mpi |
460 |
> |
current_mol = 0; |
461 |
> |
current_comp_mol = 0; |
462 |
> |
current_comp = 0; |
463 |
> |
current_atom_ndx = 0; |
464 |
|
|
465 |
+ |
for( i=0; i < n_cells ; i++ ){ |
466 |
+ |
for( j=0; j < n_cells; j++ ){ |
467 |
+ |
for( k=0; k < n_cells; k++ ){ |
468 |
|
|
469 |
< |
// initialize the arrays |
469 |
> |
makeElement( i * cellx, |
470 |
> |
j * celly, |
471 |
> |
k * cellz ); |
472 |
|
|
473 |
< |
the_ff->setSimInfo( simnfo ); |
473 |
> |
makeElement( i * cellx + 0.5 * cellx, |
474 |
> |
j * celly + 0.5 * celly, |
475 |
> |
k * cellz ); |
476 |
|
|
477 |
< |
makeAtoms(); |
478 |
< |
simnfo->identArray = new int[simnfo->n_atoms]; |
479 |
< |
for(i=0; i<simnfo->n_atoms; i++){ |
389 |
< |
simnfo->identArray[i] = the_atoms[i]->getIdent(); |
390 |
< |
} |
391 |
< |
|
392 |
< |
if( tot_bonds ){ |
393 |
< |
makeBonds(); |
394 |
< |
} |
477 |
> |
makeElement( i * cellx, |
478 |
> |
j * celly + 0.5 * celly, |
479 |
> |
k * cellz + 0.5 * cellz ); |
480 |
|
|
481 |
< |
if( tot_bends ){ |
482 |
< |
makeBends(); |
481 |
> |
makeElement( i * cellx + 0.5 * cellx, |
482 |
> |
j * celly, |
483 |
> |
k * cellz + 0.5 * cellz ); |
484 |
> |
} |
485 |
> |
} |
486 |
|
} |
487 |
|
|
488 |
< |
if( tot_torsions ){ |
489 |
< |
makeTorsions(); |
402 |
< |
} |
488 |
> |
if( have_extra ){ |
489 |
> |
done = 0; |
490 |
|
|
491 |
+ |
int start_ndx; |
492 |
+ |
for( i=0; i < (n_cells+1) && !done; i++ ){ |
493 |
+ |
for( j=0; j < (n_cells+1) && !done; j++ ){ |
494 |
|
|
495 |
< |
if (the_globals->getUseRF() ) { |
406 |
< |
simnfo->useReactionField = 1; |
407 |
< |
|
408 |
< |
if( !the_globals->haveECR() ){ |
409 |
< |
sprintf( painCave.errMsg, |
410 |
< |
"SimSetup Warning: using default value of 1/2 the smallest " |
411 |
< |
"box length for the electrostaticCutoffRadius.\n" |
412 |
< |
"I hope you have a very fast processor!\n"); |
413 |
< |
painCave.isFatal = 0; |
414 |
< |
simError(); |
415 |
< |
double smallest; |
416 |
< |
smallest = simnfo->box_x; |
417 |
< |
if (simnfo->box_y <= smallest) smallest = simnfo->box_y; |
418 |
< |
if (simnfo->box_z <= smallest) smallest = simnfo->box_z; |
419 |
< |
simnfo->ecr = 0.5 * smallest; |
420 |
< |
} else { |
421 |
< |
simnfo->ecr = the_globals->getECR(); |
422 |
< |
} |
495 |
> |
if( i < n_cells ){ |
496 |
|
|
497 |
< |
if( !the_globals->haveEST() ){ |
498 |
< |
sprintf( painCave.errMsg, |
499 |
< |
"SimSetup Warning: using default value of 0.05 * the " |
500 |
< |
"electrostaticCutoffRadius for the electrostaticSkinThickness\n" |
501 |
< |
); |
502 |
< |
painCave.isFatal = 0; |
430 |
< |
simError(); |
431 |
< |
simnfo->est = 0.05 * simnfo->ecr; |
432 |
< |
} else { |
433 |
< |
simnfo->est = the_globals->getEST(); |
434 |
< |
} |
435 |
< |
|
436 |
< |
if(!the_globals->haveDielectric() ){ |
437 |
< |
sprintf( painCave.errMsg, |
438 |
< |
"SimSetup Error: You are trying to use Reaction Field without" |
439 |
< |
"setting a dielectric constant!\n" |
440 |
< |
); |
441 |
< |
painCave.isFatal = 1; |
442 |
< |
simError(); |
443 |
< |
} |
444 |
< |
simnfo->dielectric = the_globals->getDielectric(); |
445 |
< |
} else { |
446 |
< |
if (simnfo->n_dipoles) { |
447 |
< |
|
448 |
< |
if( !the_globals->haveECR() ){ |
449 |
< |
sprintf( painCave.errMsg, |
450 |
< |
"SimSetup Warning: using default value of 1/2 the smallest" |
451 |
< |
"box length for the electrostaticCutoffRadius.\n" |
452 |
< |
"I hope you have a very fast processor!\n"); |
453 |
< |
painCave.isFatal = 0; |
454 |
< |
simError(); |
455 |
< |
double smallest; |
456 |
< |
smallest = simnfo->box_x; |
457 |
< |
if (simnfo->box_y <= smallest) smallest = simnfo->box_y; |
458 |
< |
if (simnfo->box_z <= smallest) smallest = simnfo->box_z; |
459 |
< |
simnfo->ecr = 0.5 * smallest; |
460 |
< |
} else { |
461 |
< |
simnfo->ecr = the_globals->getECR(); |
462 |
< |
} |
463 |
< |
|
464 |
< |
if( !the_globals->haveEST() ){ |
465 |
< |
sprintf( painCave.errMsg, |
466 |
< |
"SimSetup Warning: using default value of 5% of the" |
467 |
< |
"electrostaticCutoffRadius for the " |
468 |
< |
"electrostaticSkinThickness\n" |
469 |
< |
); |
470 |
< |
painCave.isFatal = 0; |
471 |
< |
simError(); |
472 |
< |
simnfo->est = 0.05 * simnfo->ecr; |
473 |
< |
} else { |
474 |
< |
simnfo->est = the_globals->getEST(); |
475 |
< |
} |
476 |
< |
} |
477 |
< |
} |
497 |
> |
if( j < n_cells ){ |
498 |
> |
start_ndx = n_cells; |
499 |
> |
} |
500 |
> |
else start_ndx = 0; |
501 |
> |
} |
502 |
> |
else start_ndx = 0; |
503 |
|
|
504 |
< |
#ifdef IS_MPI |
480 |
< |
strcpy( checkPointMsg, "electrostatic parameters check out" ); |
481 |
< |
MPIcheckPoint(); |
482 |
< |
#endif // is_mpi |
504 |
> |
for( k=start_ndx; k < (n_cells+1) && !done; k++ ){ |
505 |
|
|
506 |
< |
if( the_globals->haveInitialConfig() ){ |
507 |
< |
|
508 |
< |
InitializeFromFile* fileInit; |
509 |
< |
#ifdef IS_MPI // is_mpi |
488 |
< |
if( worldRank == 0 ){ |
489 |
< |
#endif //is_mpi |
490 |
< |
fileInit = new InitializeFromFile( the_globals->getInitialConfig() ); |
491 |
< |
#ifdef IS_MPI |
492 |
< |
}else fileInit = new InitializeFromFile( NULL ); |
493 |
< |
#endif |
494 |
< |
fileInit->read_xyz( simnfo ); // default velocities on |
506 |
> |
makeElement( i * cellx, |
507 |
> |
j * celly, |
508 |
> |
k * cellz ); |
509 |
> |
done = ( current_mol >= tot_nmol ); |
510 |
|
|
511 |
< |
delete fileInit; |
512 |
< |
} |
513 |
< |
else{ |
511 |
> |
if( !done && n_per_extra > 1 ){ |
512 |
> |
makeElement( i * cellx + 0.5 * cellx, |
513 |
> |
j * celly + 0.5 * celly, |
514 |
> |
k * cellz ); |
515 |
> |
done = ( current_mol >= tot_nmol ); |
516 |
> |
} |
517 |
|
|
518 |
< |
#ifdef IS_MPI |
518 |
> |
if( !done && n_per_extra > 2){ |
519 |
> |
makeElement( i * cellx, |
520 |
> |
j * celly + 0.5 * celly, |
521 |
> |
k * cellz + 0.5 * cellz ); |
522 |
> |
done = ( current_mol >= tot_nmol ); |
523 |
> |
} |
524 |
|
|
525 |
< |
// no init from bass |
526 |
< |
|
527 |
< |
sprintf( painCave.errMsg, |
528 |
< |
"Cannot intialize a parallel simulation without an initial configuration file.\n" ); |
529 |
< |
painCave.isFatal; |
530 |
< |
simError(); |
531 |
< |
|
532 |
< |
#else |
525 |
> |
if( !done && n_per_extra > 3){ |
526 |
> |
makeElement( i * cellx + 0.5 * cellx, |
527 |
> |
j * celly, |
528 |
> |
k * cellz + 0.5 * cellz ); |
529 |
> |
done = ( current_mol >= tot_nmol ); |
530 |
> |
} |
531 |
> |
} |
532 |
> |
} |
533 |
> |
} |
534 |
> |
} |
535 |
|
|
536 |
< |
initFromBass(); |
536 |
> |
for( i=0; i<info[0].n_atoms; i++ ){ |
537 |
> |
info[0].atoms[i]->setVel( vel ); |
538 |
> |
} |
539 |
> |
} |
540 |
|
|
541 |
+ |
void SimSetup::makeElement( double x, double y, double z ){ |
542 |
|
|
543 |
< |
#endif |
544 |
< |
} |
543 |
> |
int k; |
544 |
> |
AtomStamp* current_atom; |
545 |
> |
DirectionalAtom* dAtom; |
546 |
> |
double rotMat[3][3]; |
547 |
> |
double pos[3]; |
548 |
|
|
549 |
< |
#ifdef IS_MPI |
518 |
< |
strcpy( checkPointMsg, "Successfully read in the initial configuration" ); |
519 |
< |
MPIcheckPoint(); |
520 |
< |
#endif // is_mpi |
549 |
> |
for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){ |
550 |
|
|
551 |
< |
|
552 |
< |
|
553 |
< |
|
554 |
< |
|
555 |
< |
|
556 |
< |
|
557 |
< |
#ifdef IS_MPI |
558 |
< |
if( worldRank == 0 ){ |
559 |
< |
#endif // is_mpi |
560 |
< |
|
561 |
< |
if( the_globals->haveFinalConfig() ){ |
533 |
< |
strcpy( simnfo->finalName, the_globals->getFinalConfig() ); |
551 |
> |
current_atom = comp_stamps[current_comp]->getAtom( k ); |
552 |
> |
if( !current_atom->havePosition() ){ |
553 |
> |
sprintf( painCave.errMsg, |
554 |
> |
"SimSetup:initFromBass error.\n" |
555 |
> |
"\tComponent %s, atom %s does not have a position specified.\n" |
556 |
> |
"\tThe initialization routine is unable to give a start" |
557 |
> |
" position.\n", |
558 |
> |
comp_stamps[current_comp]->getID(), |
559 |
> |
current_atom->getType() ); |
560 |
> |
painCave.isFatal = 1; |
561 |
> |
simError(); |
562 |
|
} |
535 |
– |
else{ |
536 |
– |
strcpy( simnfo->finalName, inFileName ); |
537 |
– |
char* endTest; |
538 |
– |
int nameLength = strlen( simnfo->finalName ); |
539 |
– |
endTest = &(simnfo->finalName[nameLength - 5]); |
540 |
– |
if( !strcmp( endTest, ".bass" ) ){ |
541 |
– |
strcpy( endTest, ".eor" ); |
542 |
– |
} |
543 |
– |
else if( !strcmp( endTest, ".BASS" ) ){ |
544 |
– |
strcpy( endTest, ".eor" ); |
545 |
– |
} |
546 |
– |
else{ |
547 |
– |
endTest = &(simnfo->finalName[nameLength - 4]); |
548 |
– |
if( !strcmp( endTest, ".bss" ) ){ |
549 |
– |
strcpy( endTest, ".eor" ); |
550 |
– |
} |
551 |
– |
else if( !strcmp( endTest, ".mdl" ) ){ |
552 |
– |
strcpy( endTest, ".eor" ); |
553 |
– |
} |
554 |
– |
else{ |
555 |
– |
strcat( simnfo->finalName, ".eor" ); |
556 |
– |
} |
557 |
– |
} |
558 |
– |
} |
563 |
|
|
564 |
< |
// make the sample and status out names |
564 |
> |
pos[0] = x + current_atom->getPosX(); |
565 |
> |
pos[1] = y + current_atom->getPosY(); |
566 |
> |
pos[2] = z + current_atom->getPosZ(); |
567 |
|
|
568 |
< |
strcpy( simnfo->sampleName, inFileName ); |
569 |
< |
char* endTest; |
570 |
< |
int nameLength = strlen( simnfo->sampleName ); |
571 |
< |
endTest = &(simnfo->sampleName[nameLength - 5]); |
572 |
< |
if( !strcmp( endTest, ".bass" ) ){ |
573 |
< |
strcpy( endTest, ".dump" ); |
568 |
> |
info[0].atoms[current_atom_ndx]->setPos( pos ); |
569 |
> |
|
570 |
> |
if( info[0].atoms[current_atom_ndx]->isDirectional() ){ |
571 |
> |
|
572 |
> |
dAtom = (DirectionalAtom *)info[0].atoms[current_atom_ndx]; |
573 |
> |
|
574 |
> |
rotMat[0][0] = 1.0; |
575 |
> |
rotMat[0][1] = 0.0; |
576 |
> |
rotMat[0][2] = 0.0; |
577 |
> |
|
578 |
> |
rotMat[1][0] = 0.0; |
579 |
> |
rotMat[1][1] = 1.0; |
580 |
> |
rotMat[1][2] = 0.0; |
581 |
> |
|
582 |
> |
rotMat[2][0] = 0.0; |
583 |
> |
rotMat[2][1] = 0.0; |
584 |
> |
rotMat[2][2] = 1.0; |
585 |
> |
|
586 |
> |
dAtom->setA( rotMat ); |
587 |
|
} |
569 |
– |
else if( !strcmp( endTest, ".BASS" ) ){ |
570 |
– |
strcpy( endTest, ".dump" ); |
571 |
– |
} |
572 |
– |
else{ |
573 |
– |
endTest = &(simnfo->sampleName[nameLength - 4]); |
574 |
– |
if( !strcmp( endTest, ".bss" ) ){ |
575 |
– |
strcpy( endTest, ".dump" ); |
576 |
– |
} |
577 |
– |
else if( !strcmp( endTest, ".mdl" ) ){ |
578 |
– |
strcpy( endTest, ".dump" ); |
579 |
– |
} |
580 |
– |
else{ |
581 |
– |
strcat( simnfo->sampleName, ".dump" ); |
582 |
– |
} |
583 |
– |
} |
584 |
– |
|
585 |
– |
strcpy( simnfo->statusName, inFileName ); |
586 |
– |
nameLength = strlen( simnfo->statusName ); |
587 |
– |
endTest = &(simnfo->statusName[nameLength - 5]); |
588 |
– |
if( !strcmp( endTest, ".bass" ) ){ |
589 |
– |
strcpy( endTest, ".stat" ); |
590 |
– |
} |
591 |
– |
else if( !strcmp( endTest, ".BASS" ) ){ |
592 |
– |
strcpy( endTest, ".stat" ); |
593 |
– |
} |
594 |
– |
else{ |
595 |
– |
endTest = &(simnfo->statusName[nameLength - 4]); |
596 |
– |
if( !strcmp( endTest, ".bss" ) ){ |
597 |
– |
strcpy( endTest, ".stat" ); |
598 |
– |
} |
599 |
– |
else if( !strcmp( endTest, ".mdl" ) ){ |
600 |
– |
strcpy( endTest, ".stat" ); |
601 |
– |
} |
602 |
– |
else{ |
603 |
– |
strcat( simnfo->statusName, ".stat" ); |
604 |
– |
} |
605 |
– |
} |
606 |
– |
|
607 |
– |
#ifdef IS_MPI |
608 |
– |
} |
609 |
– |
#endif // is_mpi |
610 |
– |
|
611 |
– |
// set the status, sample, and themal kick times |
612 |
– |
|
613 |
– |
if( the_globals->haveSampleTime() ){ |
614 |
– |
simnfo->sampleTime = the_globals->getSampleTime(); |
615 |
– |
simnfo->statusTime = simnfo->sampleTime; |
616 |
– |
simnfo->thermalTime = simnfo->sampleTime; |
617 |
– |
} |
618 |
– |
else{ |
619 |
– |
simnfo->sampleTime = the_globals->getRunTime(); |
620 |
– |
simnfo->statusTime = simnfo->sampleTime; |
621 |
– |
simnfo->thermalTime = simnfo->sampleTime; |
622 |
– |
} |
588 |
|
|
589 |
< |
if( the_globals->haveStatusTime() ){ |
625 |
< |
simnfo->statusTime = the_globals->getStatusTime(); |
589 |
> |
current_atom_ndx++; |
590 |
|
} |
591 |
|
|
592 |
< |
if( the_globals->haveThermalTime() ){ |
593 |
< |
simnfo->thermalTime = the_globals->getThermalTime(); |
592 |
> |
current_mol++; |
593 |
> |
current_comp_mol++; |
594 |
> |
|
595 |
> |
if( current_comp_mol >= components_nmol[current_comp] ){ |
596 |
> |
|
597 |
> |
current_comp_mol = 0; |
598 |
> |
current_comp++; |
599 |
|
} |
600 |
+ |
} |
601 |
|
|
632 |
– |
// check for the temperature set flag |
602 |
|
|
603 |
< |
if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet(); |
603 |
> |
void SimSetup::gatherInfo( void ){ |
604 |
> |
int i,j,k; |
605 |
|
|
606 |
+ |
ensembleCase = -1; |
607 |
+ |
ffCase = -1; |
608 |
|
|
609 |
< |
// // make the longe range forces and the integrator |
609 |
> |
// set the easy ones first |
610 |
|
|
611 |
< |
// new AllLong( simnfo ); |
611 |
> |
for( i=0; i<nInfo; i++){ |
612 |
> |
info[i].target_temp = globals->getTargetTemp(); |
613 |
> |
info[i].dt = globals->getDt(); |
614 |
> |
info[i].run_time = globals->getRunTime(); |
615 |
> |
} |
616 |
> |
n_components = globals->getNComponents(); |
617 |
|
|
641 |
– |
if( !strcmp( force_field, "TraPPE" ) ) new Verlet( *simnfo, the_ff ); |
642 |
– |
if( !strcmp( force_field, "DipoleTest" ) ) new Symplectic( simnfo, the_ff ); |
643 |
– |
if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff ); |
644 |
– |
if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff ); |
618 |
|
|
619 |
+ |
// get the forceField |
620 |
|
|
621 |
+ |
strcpy( force_field, globals->getForceField() ); |
622 |
|
|
623 |
< |
// initialize the Fortran |
624 |
< |
|
625 |
< |
simnfo->refreshSim(); |
651 |
< |
|
652 |
< |
if( !strcmp( simnfo->mixingRule, "standard") ){ |
653 |
< |
the_ff->initForceField( LB_MIXING_RULE ); |
654 |
< |
} |
655 |
< |
else if( !strcmp( simnfo->mixingRule, "explicit") ){ |
656 |
< |
the_ff->initForceField( EXPLICIT_MIXING_RULE ); |
657 |
< |
} |
623 |
> |
if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF; |
624 |
> |
else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ; |
625 |
> |
else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM; |
626 |
|
else{ |
627 |
|
sprintf( painCave.errMsg, |
628 |
< |
"SimSetup Error: unknown mixing rule -> \"%s\"\n", |
629 |
< |
simnfo->mixingRule ); |
628 |
> |
"SimSetup Error. Unrecognized force field -> %s\n", |
629 |
> |
force_field ); |
630 |
|
painCave.isFatal = 1; |
631 |
|
simError(); |
632 |
|
} |
633 |
|
|
634 |
+ |
// get the ensemble |
635 |
|
|
636 |
< |
#ifdef IS_MPI |
668 |
< |
strcpy( checkPointMsg, |
669 |
< |
"Successfully intialized the mixingRule for Fortran." ); |
670 |
< |
MPIcheckPoint(); |
671 |
< |
#endif // is_mpi |
672 |
< |
} |
636 |
> |
strcpy( ensemble, globals->getEnsemble() ); |
637 |
|
|
638 |
+ |
if( !strcasecmp( ensemble, "NVE" )) ensembleCase = NVE_ENS; |
639 |
+ |
else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS; |
640 |
+ |
else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") ) |
641 |
+ |
ensembleCase = NPTi_ENS; |
642 |
+ |
else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS; |
643 |
+ |
else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS; |
644 |
+ |
else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS; |
645 |
+ |
else{ |
646 |
+ |
sprintf( painCave.errMsg, |
647 |
+ |
"SimSetup Warning. Unrecognized Ensemble -> %s, " |
648 |
+ |
"reverting to NVE for this simulation.\n", |
649 |
+ |
ensemble ); |
650 |
+ |
painCave.isFatal = 0; |
651 |
+ |
simError(); |
652 |
+ |
strcpy( ensemble, "NVE" ); |
653 |
+ |
ensembleCase = NVE_ENS; |
654 |
+ |
} |
655 |
+ |
|
656 |
+ |
for(i=0; i<nInfo; i++){ |
657 |
+ |
|
658 |
+ |
strcpy( info[i].ensemble, ensemble ); |
659 |
|
|
660 |
< |
void SimSetup::makeMolecules( void ){ |
660 |
> |
// get the mixing rule |
661 |
|
|
662 |
< |
int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset; |
663 |
< |
molInit info; |
664 |
< |
DirectionalAtom* dAtom; |
680 |
< |
LinkedAssign* extras; |
681 |
< |
LinkedAssign* current_extra; |
682 |
< |
AtomStamp* currentAtom; |
683 |
< |
BondStamp* currentBond; |
684 |
< |
BendStamp* currentBend; |
685 |
< |
TorsionStamp* currentTorsion; |
662 |
> |
strcpy( info[i].mixingRule, globals->getMixingRule() ); |
663 |
> |
info[i].usePBC = globals->getPBC(); |
664 |
> |
} |
665 |
|
|
666 |
< |
//init the forceField paramters |
666 |
> |
// get the components and calculate the tot_nMol and indvidual n_mol |
667 |
> |
|
668 |
> |
the_components = globals->getComponents(); |
669 |
> |
components_nmol = new int[n_components]; |
670 |
|
|
689 |
– |
the_ff->readParams(); |
671 |
|
|
672 |
< |
|
673 |
< |
// init the molecules |
672 |
> |
if( !globals->haveNMol() ){ |
673 |
> |
// we don't have the total number of molecules, so we assume it is |
674 |
> |
// given in each component |
675 |
|
|
676 |
< |
atomOffset = 0; |
677 |
< |
excludeOffset = 0; |
696 |
< |
for(i=0; i<simnfo->n_mol; i++){ |
697 |
< |
|
698 |
< |
stampID = the_molecules[i].getStampID(); |
676 |
> |
tot_nmol = 0; |
677 |
> |
for( i=0; i<n_components; i++ ){ |
678 |
|
|
679 |
< |
info.nAtoms = comp_stamps[stampID]->getNAtoms(); |
680 |
< |
info.nBonds = comp_stamps[stampID]->getNBonds(); |
681 |
< |
info.nBends = comp_stamps[stampID]->getNBends(); |
682 |
< |
info.nTorsions = comp_stamps[stampID]->getNTorsions(); |
683 |
< |
info.nExcludes = info.nBonds + info.nBends + info.nTorsions; |
679 |
> |
if( !the_components[i]->haveNMol() ){ |
680 |
> |
// we have a problem |
681 |
> |
sprintf( painCave.errMsg, |
682 |
> |
"SimSetup Error. No global NMol or component NMol" |
683 |
> |
" given. Cannot calculate the number of atoms.\n" ); |
684 |
> |
painCave.isFatal = 1; |
685 |
> |
simError(); |
686 |
> |
} |
687 |
|
|
688 |
< |
info.myAtoms = &the_atoms[atomOffset]; |
689 |
< |
info.myExcludes = &the_excludes[excludeOffset]; |
690 |
< |
info.myBonds = new Bond*[info.nBonds]; |
691 |
< |
info.myBends = new Bend*[info.nBends]; |
692 |
< |
info.myTorsions = new Torsions*[info.nTorsions]; |
688 |
> |
tot_nmol += the_components[i]->getNMol(); |
689 |
> |
components_nmol[i] = the_components[i]->getNMol(); |
690 |
> |
} |
691 |
> |
} |
692 |
> |
else{ |
693 |
> |
sprintf( painCave.errMsg, |
694 |
> |
"SimSetup error.\n" |
695 |
> |
"\tSorry, the ability to specify total" |
696 |
> |
" nMols and then give molfractions in the components\n" |
697 |
> |
"\tis not currently supported." |
698 |
> |
" Please give nMol in the components.\n" ); |
699 |
> |
painCave.isFatal = 1; |
700 |
> |
simError(); |
701 |
> |
} |
702 |
|
|
703 |
< |
theBonds = new bond_pair[info.nBonds]; |
704 |
< |
theBends = new bend_set[info.nBends]; |
705 |
< |
theTorsions = new torsion_set[info.nTorsions]; |
703 |
> |
// set the status, sample, and thermal kick times |
704 |
> |
|
705 |
> |
for(i=0; i<nInfo; i++){ |
706 |
> |
|
707 |
> |
if( globals->haveSampleTime() ){ |
708 |
> |
info[i].sampleTime = globals->getSampleTime(); |
709 |
> |
info[i].statusTime = info[i].sampleTime; |
710 |
> |
info[i].thermalTime = info[i].sampleTime; |
711 |
> |
} |
712 |
> |
else{ |
713 |
> |
info[i].sampleTime = globals->getRunTime(); |
714 |
> |
info[i].statusTime = info[i].sampleTime; |
715 |
> |
info[i].thermalTime = info[i].sampleTime; |
716 |
> |
} |
717 |
|
|
718 |
< |
// make the Atoms |
718 |
> |
if( globals->haveStatusTime() ){ |
719 |
> |
info[i].statusTime = globals->getStatusTime(); |
720 |
> |
} |
721 |
|
|
722 |
< |
for(j=0; j<info.nAtoms; j++){ |
722 |
> |
if( globals->haveThermalTime() ){ |
723 |
> |
info[i].thermalTime = globals->getThermalTime(); |
724 |
> |
} |
725 |
> |
|
726 |
> |
// check for the temperature set flag |
727 |
> |
|
728 |
> |
if( globals->haveTempSet() ) info[i].setTemp = globals->getTempSet(); |
729 |
> |
|
730 |
> |
// get some of the tricky things that may still be in the globals |
731 |
> |
|
732 |
> |
double boxVector[3]; |
733 |
> |
if( globals->haveBox() ){ |
734 |
> |
boxVector[0] = globals->getBox(); |
735 |
> |
boxVector[1] = globals->getBox(); |
736 |
> |
boxVector[2] = globals->getBox(); |
737 |
|
|
738 |
< |
currentAtom = theComponents[stampID]->getAtom( j ); |
739 |
< |
if( currentAtom->haveOrientation() ){ |
740 |
< |
|
741 |
< |
dAtom = new DirectionalAtom(j + atomOffset); |
742 |
< |
simnfo->n_oriented++; |
743 |
< |
info.myAtoms[j] = dAtom; |
744 |
< |
|
745 |
< |
ux = currentAtom->getOrntX(); |
746 |
< |
uy = currentAtom->getOrntY(); |
747 |
< |
uz = currentAtom->getOrntZ(); |
748 |
< |
|
749 |
< |
uSqr = (ux * ux) + (uy * uy) + (uz * uz); |
750 |
< |
|
751 |
< |
u = sqrt( uSqr ); |
752 |
< |
ux = ux / u; |
753 |
< |
uy = uy / u; |
754 |
< |
uz = uz / u; |
755 |
< |
|
738 |
< |
dAtom->setSUx( ux ); |
739 |
< |
dAtom->setSUy( uy ); |
740 |
< |
dAtom->setSUz( uz ); |
738 |
> |
info[i].setBox( boxVector ); |
739 |
> |
} |
740 |
> |
else if( globals->haveDensity() ){ |
741 |
> |
|
742 |
> |
double vol; |
743 |
> |
vol = (double)tot_nmol / globals->getDensity(); |
744 |
> |
boxVector[0] = pow( vol, ( 1.0 / 3.0 ) ); |
745 |
> |
boxVector[1] = boxVector[0]; |
746 |
> |
boxVector[2] = boxVector[0]; |
747 |
> |
|
748 |
> |
info[i].setBox( boxVector ); |
749 |
> |
} |
750 |
> |
else{ |
751 |
> |
if( !globals->haveBoxX() ){ |
752 |
> |
sprintf( painCave.errMsg, |
753 |
> |
"SimSetup error, no periodic BoxX size given.\n" ); |
754 |
> |
painCave.isFatal = 1; |
755 |
> |
simError(); |
756 |
|
} |
757 |
< |
else{ |
758 |
< |
info.myAtoms[j] = new GeneralAtom(j + atomOffset); |
757 |
> |
boxVector[0] = globals->getBoxX(); |
758 |
> |
|
759 |
> |
if( !globals->haveBoxY() ){ |
760 |
> |
sprintf( painCave.errMsg, |
761 |
> |
"SimSetup error, no periodic BoxY size given.\n" ); |
762 |
> |
painCave.isFatal = 1; |
763 |
> |
simError(); |
764 |
|
} |
765 |
< |
info.myAtoms[j]->setType( currentAtom->getType() ); |
746 |
< |
|
747 |
< |
#ifdef IS_MPI |
765 |
> |
boxVector[1] = globals->getBoxY(); |
766 |
|
|
767 |
< |
info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] ); |
767 |
> |
if( !globals->haveBoxZ() ){ |
768 |
> |
sprintf( painCave.errMsg, |
769 |
> |
"SimSetup error, no periodic BoxZ size given.\n" ); |
770 |
> |
painCave.isFatal = 1; |
771 |
> |
simError(); |
772 |
> |
} |
773 |
> |
boxVector[2] = globals->getBoxZ(); |
774 |
|
|
775 |
< |
#endif // is_mpi |
776 |
< |
} |
775 |
> |
info[i].setBox( boxVector ); |
776 |
> |
} |
777 |
> |
|
778 |
> |
} |
779 |
|
|
780 |
< |
// make the bonds |
781 |
< |
for(j=0; j<info.nBonds; j++){ |
782 |
< |
|
783 |
< |
currentBond = comp_stamps[stampID]->getBond( j ); |
758 |
< |
theBonds[j].a = currentBond->getA() + atomOffset; |
759 |
< |
theBonds[j].b = currentBond->getB() + atomOffset; |
780 |
> |
#ifdef IS_MPI |
781 |
> |
strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" ); |
782 |
> |
MPIcheckPoint(); |
783 |
> |
#endif // is_mpi |
784 |
|
|
785 |
< |
exI = theBonds[i].a; |
762 |
< |
exJ = theBonds[i].b; |
785 |
> |
} |
786 |
|
|
787 |
< |
// exclude_I must always be the smaller of the pair |
788 |
< |
if( exI > exJ ){ |
789 |
< |
tempEx = exI; |
790 |
< |
exI = exJ; |
791 |
< |
exJ = tempEx; |
792 |
< |
} |
787 |
> |
|
788 |
> |
void SimSetup::finalInfoCheck( void ){ |
789 |
> |
int index; |
790 |
> |
int usesDipoles; |
791 |
> |
int i; |
792 |
> |
|
793 |
> |
for(i=0; i<nInfo; i++){ |
794 |
> |
// check electrostatic parameters |
795 |
> |
|
796 |
> |
index = 0; |
797 |
> |
usesDipoles = 0; |
798 |
> |
while( (index < info[i].n_atoms) && !usesDipoles ){ |
799 |
> |
usesDipoles = (info[i].atoms[index])->hasDipole(); |
800 |
> |
index++; |
801 |
> |
} |
802 |
> |
|
803 |
|
#ifdef IS_MPI |
804 |
< |
tempEx = exI; |
805 |
< |
exI = the_atoms[tempEx]->getGlobalIndex() + 1; |
806 |
< |
tempEx = exJ; |
807 |
< |
exJ = the_atoms[tempEx]->getGlobalIndex() + 1; |
804 |
> |
int myUse = usesDipoles; |
805 |
> |
MPI_Allreduce( &myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD ); |
806 |
> |
#endif //is_mpi |
807 |
> |
|
808 |
> |
double theEcr, theEst; |
809 |
> |
|
810 |
> |
if (globals->getUseRF() ) { |
811 |
> |
info[i].useReactionField = 1; |
812 |
|
|
813 |
< |
the_excludes[j+excludeOffset]->setPair( exI, exJ ); |
814 |
< |
#else // isn't MPI |
815 |
< |
the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
816 |
< |
#endif //is_mpi |
817 |
< |
} |
818 |
< |
excludeOffset += info.nBonds; |
819 |
< |
|
820 |
< |
//make the bends |
821 |
< |
for(j=0; j<info.nBends; j++){ |
822 |
< |
|
823 |
< |
currentBend = comp_stamps[stampID]->getBend( j ); |
824 |
< |
theBends[j].a = currentBend->getA() + atomOffset; |
825 |
< |
theBends[j].b = currentBend->getB() + atomOffset; |
826 |
< |
theBends[j].c = currentBend->getC() + atomOffset; |
790 |
< |
|
791 |
< |
if( currentBend->haveExtras() ){ |
792 |
< |
|
793 |
< |
extras = current_bend->getExtras(); |
794 |
< |
current_extra = extras; |
795 |
< |
|
796 |
< |
while( current_extra != NULL ){ |
797 |
< |
if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){ |
798 |
< |
|
799 |
< |
switch( current_extra->getType() ){ |
800 |
< |
|
801 |
< |
case 0: |
802 |
< |
theBends[j].ghost = |
803 |
< |
current_extra->getInt() + atomOffset; |
804 |
< |
theBends[j].isGhost = 1; |
805 |
< |
break; |
806 |
< |
|
807 |
< |
case 1: |
808 |
< |
theBends[j].ghost = |
809 |
< |
(int)current_extra->getDouble() + atomOffset; |
810 |
< |
theBends[j].isGhost = 1; |
811 |
< |
break; |
812 |
< |
|
813 |
< |
default: |
814 |
< |
sprintf( painCave.errMsg, |
815 |
< |
"SimSetup Error: ghostVectorSource was neiter a " |
816 |
< |
"double nor an int.\n" |
817 |
< |
"-->Bend[%d] in %s\n", |
818 |
< |
j, comp_stamps[stampID]->getID() ); |
819 |
< |
painCave.isFatal = 1; |
820 |
< |
simError(); |
821 |
< |
} |
822 |
< |
} |
823 |
< |
|
824 |
< |
else{ |
825 |
< |
|
826 |
< |
sprintf( painCave.errMsg, |
827 |
< |
"SimSetup Error: unhandled bend assignment:\n" |
828 |
< |
" -->%s in Bend[%d] in %s\n", |
829 |
< |
current_extra->getlhs(), |
830 |
< |
j, comp_stamps[stampID]->getID() ); |
831 |
< |
painCave.isFatal = 1; |
832 |
< |
simError(); |
833 |
< |
} |
834 |
< |
|
835 |
< |
current_extra = current_extra->getNext(); |
836 |
< |
} |
813 |
> |
if( !globals->haveECR() ){ |
814 |
> |
sprintf( painCave.errMsg, |
815 |
> |
"SimSetup Warning: using default value of 1/2 the smallest " |
816 |
> |
"box length for the electrostaticCutoffRadius.\n" |
817 |
> |
"I hope you have a very fast processor!\n"); |
818 |
> |
painCave.isFatal = 0; |
819 |
> |
simError(); |
820 |
> |
double smallest; |
821 |
> |
smallest = info[i].boxL[0]; |
822 |
> |
if (info[i].boxL[1] <= smallest) smallest = info[i].boxL[1]; |
823 |
> |
if (info[i].boxL[2] <= smallest) smallest = info[i].boxL[2]; |
824 |
> |
theEcr = 0.5 * smallest; |
825 |
> |
} else { |
826 |
> |
theEcr = globals->getECR(); |
827 |
|
} |
838 |
– |
|
839 |
– |
if( !theBends[j].isGhost ){ |
840 |
– |
|
841 |
– |
exI = theBends[j].a; |
842 |
– |
exJ = theBends[j].c; |
843 |
– |
} |
844 |
– |
else{ |
845 |
– |
|
846 |
– |
exI = theBends[j].a; |
847 |
– |
exJ = theBends[j].b; |
848 |
– |
} |
828 |
|
|
829 |
< |
// exclude_I must always be the smaller of the pair |
830 |
< |
if( exI > exJ ){ |
831 |
< |
tempEx = exI; |
832 |
< |
exI = exJ; |
833 |
< |
exJ = tempEx; |
829 |
> |
if( !globals->haveEST() ){ |
830 |
> |
sprintf( painCave.errMsg, |
831 |
> |
"SimSetup Warning: using default value of 0.05 * the " |
832 |
> |
"electrostaticCutoffRadius for the electrostaticSkinThickness\n" |
833 |
> |
); |
834 |
> |
painCave.isFatal = 0; |
835 |
> |
simError(); |
836 |
> |
theEst = 0.05 * theEcr; |
837 |
> |
} else { |
838 |
> |
theEst= globals->getEST(); |
839 |
|
} |
856 |
– |
#ifdef IS_MPI |
857 |
– |
tempEx = exI; |
858 |
– |
exI = the_atoms[tempEx]->getGlobalIndex() + 1; |
859 |
– |
tempEx = exJ; |
860 |
– |
exJ = the_atoms[tempEx]->getGlobalIndex() + 1; |
840 |
|
|
841 |
< |
the_excludes[j+excludeOffset]->setPair( exI, exJ ); |
863 |
< |
#else // isn't MPI |
864 |
< |
the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
865 |
< |
#endif //is_mpi |
866 |
< |
} |
867 |
< |
excludeOffset += info.nBends; |
868 |
< |
|
869 |
< |
for(j=0; j<info.nTorsions; j++){ |
841 |
> |
info[i].setEcr( theEcr, theEst ); |
842 |
|
|
843 |
< |
currentTorsion = comp_stamps[stampID]->getTorsion( j ); |
844 |
< |
theTorsions[j].a = currentTorsion->getA() + atomOffset; |
845 |
< |
theTorsions[j].b = currentTorsion->getB() + atomOffset; |
846 |
< |
theTorsions[j].c = currentTorsion->getC() + atomOffset; |
847 |
< |
theTorsions[j].d = currentTorsion->getD() + atomOffset; |
848 |
< |
|
849 |
< |
exI = theTorsions[j].a; |
878 |
< |
exJ = theTorsions[j].d; |
879 |
< |
|
880 |
< |
// exclude_I must always be the smaller of the pair |
881 |
< |
if( exI > exJ ){ |
882 |
< |
tempEx = exI; |
883 |
< |
exI = exJ; |
884 |
< |
exJ = tempEx; |
843 |
> |
if(!globals->haveDielectric() ){ |
844 |
> |
sprintf( painCave.errMsg, |
845 |
> |
"SimSetup Error: You are trying to use Reaction Field without" |
846 |
> |
"setting a dielectric constant!\n" |
847 |
> |
); |
848 |
> |
painCave.isFatal = 1; |
849 |
> |
simError(); |
850 |
|
} |
851 |
+ |
info[i].dielectric = globals->getDielectric(); |
852 |
+ |
} |
853 |
+ |
else { |
854 |
+ |
if (usesDipoles) { |
855 |
+ |
|
856 |
+ |
if( !globals->haveECR() ){ |
857 |
+ |
sprintf( painCave.errMsg, |
858 |
+ |
"SimSetup Warning: using default value of 1/2 the smallest " |
859 |
+ |
"box length for the electrostaticCutoffRadius.\n" |
860 |
+ |
"I hope you have a very fast processor!\n"); |
861 |
+ |
painCave.isFatal = 0; |
862 |
+ |
simError(); |
863 |
+ |
double smallest; |
864 |
+ |
smallest = info[i].boxL[0]; |
865 |
+ |
if (info[i].boxL[1] <= smallest) smallest = info[i].boxL[1]; |
866 |
+ |
if (info[i].boxL[2] <= smallest) smallest = info[i].boxL[2]; |
867 |
+ |
theEcr = 0.5 * smallest; |
868 |
+ |
} else { |
869 |
+ |
theEcr = globals->getECR(); |
870 |
+ |
} |
871 |
+ |
|
872 |
+ |
if( !globals->haveEST() ){ |
873 |
+ |
sprintf( painCave.errMsg, |
874 |
+ |
"SimSetup Warning: using default value of 0.05 * the " |
875 |
+ |
"electrostaticCutoffRadius for the " |
876 |
+ |
"electrostaticSkinThickness\n" |
877 |
+ |
); |
878 |
+ |
painCave.isFatal = 0; |
879 |
+ |
simError(); |
880 |
+ |
theEst = 0.05 * theEcr; |
881 |
+ |
} else { |
882 |
+ |
theEst= globals->getEST(); |
883 |
+ |
} |
884 |
+ |
|
885 |
+ |
info[i].setEcr( theEcr, theEst ); |
886 |
+ |
} |
887 |
+ |
} |
888 |
+ |
} |
889 |
+ |
|
890 |
|
#ifdef IS_MPI |
891 |
< |
tempEx = exI; |
892 |
< |
exI = the_atoms[tempEx]->getGlobalIndex() + 1; |
893 |
< |
tempEx = exJ; |
890 |
< |
exJ = the_atoms[tempEx]->getGlobalIndex() + 1; |
891 |
< |
|
892 |
< |
the_excludes[j+excludeOffset]->setPair( exI, exJ ); |
893 |
< |
#else // isn't MPI |
894 |
< |
the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
895 |
< |
#endif //is_mpi |
896 |
< |
} |
897 |
< |
excludeOffset += info.nTorsions; |
891 |
> |
strcpy( checkPointMsg, "post processing checks out" ); |
892 |
> |
MPIcheckPoint(); |
893 |
> |
#endif // is_mpi |
894 |
|
|
895 |
< |
|
900 |
< |
// send the arrays off to the forceField for init. |
895 |
> |
} |
896 |
|
|
897 |
< |
the_ff->initializeAtoms( info.nAtoms, info.myAtoms ); |
898 |
< |
the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds ); |
899 |
< |
the_ff->initializeBends( info.nBends, info.myBends, theBends ); |
900 |
< |
the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions ); |
897 |
> |
void SimSetup::initSystemCoords( void ){ |
898 |
> |
int i; |
899 |
> |
|
900 |
> |
char* inName; |
901 |
|
|
902 |
+ |
std::cerr << "Setting atom Coords\n"; |
903 |
|
|
904 |
< |
the_molecules[i].initialize( info ); |
905 |
< |
atomOffset += info.nAtoms; |
904 |
> |
(info[0].getConfiguration())->createArrays( info[0].n_atoms ); |
905 |
> |
|
906 |
> |
for(i=0; i<info[0].n_atoms; i++) info[0].atoms[i]->setCoords(); |
907 |
> |
|
908 |
> |
if( globals->haveInitialConfig() ){ |
909 |
> |
|
910 |
> |
InitializeFromFile* fileInit; |
911 |
> |
#ifdef IS_MPI // is_mpi |
912 |
> |
if( worldRank == 0 ){ |
913 |
> |
#endif //is_mpi |
914 |
> |
inName = globals->getInitialConfig(); |
915 |
> |
fileInit = new InitializeFromFile( inName ); |
916 |
> |
#ifdef IS_MPI |
917 |
> |
}else fileInit = new InitializeFromFile( NULL ); |
918 |
> |
#endif |
919 |
> |
fileInit->readInit( info ); // default velocities on |
920 |
> |
|
921 |
> |
delete fileInit; |
922 |
|
} |
923 |
< |
|
924 |
< |
// clean up the forcefield |
925 |
< |
|
926 |
< |
the_ff->cleanMe(); |
923 |
> |
else{ |
924 |
> |
|
925 |
> |
#ifdef IS_MPI |
926 |
> |
|
927 |
> |
// no init from bass |
928 |
> |
|
929 |
> |
sprintf( painCave.errMsg, |
930 |
> |
"Cannot intialize a parallel simulation without an initial configuration file.\n" ); |
931 |
> |
painCave.isFatal; |
932 |
> |
simError(); |
933 |
> |
|
934 |
> |
#else |
935 |
> |
|
936 |
> |
initFromBass(); |
937 |
> |
|
938 |
> |
|
939 |
> |
#endif |
940 |
> |
} |
941 |
> |
|
942 |
> |
#ifdef IS_MPI |
943 |
> |
strcpy( checkPointMsg, "Successfully read in the initial configuration" ); |
944 |
> |
MPIcheckPoint(); |
945 |
> |
#endif // is_mpi |
946 |
> |
|
947 |
|
} |
948 |
|
|
949 |
|
|
950 |
+ |
void SimSetup::makeOutNames( void ){ |
951 |
+ |
|
952 |
+ |
int k; |
953 |
|
|
954 |
< |
void SimSetup::makeAtoms( void ){ |
954 |
> |
|
955 |
> |
for(k=0; k<nInfo; k++){ |
956 |
|
|
921 |
– |
int i, j, k, index; |
922 |
– |
double ux, uy, uz, uSqr, u; |
923 |
– |
AtomStamp* current_atom; |
924 |
– |
|
925 |
– |
DirectionalAtom* dAtom; |
926 |
– |
int molIndex, molStart, molEnd, nMemb, lMolIndex; |
927 |
– |
|
928 |
– |
lMolIndex = 0; |
929 |
– |
molIndex = 0; |
930 |
– |
index = 0; |
931 |
– |
for( i=0; i<n_components; i++ ){ |
932 |
– |
|
933 |
– |
for( j=0; j<components_nmol[i]; j++ ){ |
934 |
– |
|
957 |
|
#ifdef IS_MPI |
958 |
< |
if( mpiSim->getMyMolStart() <= molIndex && |
959 |
< |
molIndex <= mpiSim->getMyMolEnd() ){ |
960 |
< |
#endif // is_mpi |
961 |
< |
|
962 |
< |
molStart = index; |
963 |
< |
nMemb = comp_stamps[i]->getNAtoms(); |
964 |
< |
for( k=0; k<comp_stamps[i]->getNAtoms(); k++ ){ |
965 |
< |
|
966 |
< |
current_atom = comp_stamps[i]->getAtom( k ); |
967 |
< |
if( current_atom->haveOrientation() ){ |
968 |
< |
|
969 |
< |
dAtom = new DirectionalAtom(index); |
970 |
< |
simnfo->n_oriented++; |
971 |
< |
the_atoms[index] = dAtom; |
972 |
< |
|
973 |
< |
ux = current_atom->getOrntX(); |
974 |
< |
uy = current_atom->getOrntY(); |
975 |
< |
uz = current_atom->getOrntZ(); |
976 |
< |
|
977 |
< |
uSqr = (ux * ux) + (uy * uy) + (uz * uz); |
978 |
< |
|
957 |
< |
u = sqrt( uSqr ); |
958 |
< |
ux = ux / u; |
959 |
< |
uy = uy / u; |
960 |
< |
uz = uz / u; |
961 |
< |
|
962 |
< |
dAtom->setSUx( ux ); |
963 |
< |
dAtom->setSUy( uy ); |
964 |
< |
dAtom->setSUz( uz ); |
958 |
> |
if( worldRank == 0 ){ |
959 |
> |
#endif // is_mpi |
960 |
> |
|
961 |
> |
if( globals->haveFinalConfig() ){ |
962 |
> |
strcpy( info[k].finalName, globals->getFinalConfig() ); |
963 |
> |
} |
964 |
> |
else{ |
965 |
> |
strcpy( info[k].finalName, inFileName ); |
966 |
> |
char* endTest; |
967 |
> |
int nameLength = strlen( info[k].finalName ); |
968 |
> |
endTest = &(info[k].finalName[nameLength - 5]); |
969 |
> |
if( !strcmp( endTest, ".bass" ) ){ |
970 |
> |
strcpy( endTest, ".eor" ); |
971 |
> |
} |
972 |
> |
else if( !strcmp( endTest, ".BASS" ) ){ |
973 |
> |
strcpy( endTest, ".eor" ); |
974 |
> |
} |
975 |
> |
else{ |
976 |
> |
endTest = &(info[k].finalName[nameLength - 4]); |
977 |
> |
if( !strcmp( endTest, ".bss" ) ){ |
978 |
> |
strcpy( endTest, ".eor" ); |
979 |
|
} |
980 |
+ |
else if( !strcmp( endTest, ".mdl" ) ){ |
981 |
+ |
strcpy( endTest, ".eor" ); |
982 |
+ |
} |
983 |
|
else{ |
984 |
< |
the_atoms[index] = new GeneralAtom(index); |
984 |
> |
strcat( info[k].finalName, ".eor" ); |
985 |
|
} |
969 |
– |
the_atoms[index]->setType( current_atom->getType() ); |
970 |
– |
the_atoms[index]->setIndex( index ); |
971 |
– |
|
972 |
– |
// increment the index and repeat; |
973 |
– |
index++; |
986 |
|
} |
975 |
– |
|
976 |
– |
molEnd = index -1; |
977 |
– |
the_molecules[lMolIndex].setNMembers( nMemb ); |
978 |
– |
the_molecules[lMolIndex].setStartAtom( molStart ); |
979 |
– |
the_molecules[lMolIndex].setEndAtom( molEnd ); |
980 |
– |
the_molecules[lMolIndex].setStampID( i ); |
981 |
– |
lMolIndex++; |
982 |
– |
|
983 |
– |
#ifdef IS_MPI |
987 |
|
} |
985 |
– |
#endif //is_mpi |
988 |
|
|
989 |
< |
molIndex++; |
989 |
> |
// make the sample and status out names |
990 |
> |
|
991 |
> |
strcpy( info[k].sampleName, inFileName ); |
992 |
> |
char* endTest; |
993 |
> |
int nameLength = strlen( info[k].sampleName ); |
994 |
> |
endTest = &(info[k].sampleName[nameLength - 5]); |
995 |
> |
if( !strcmp( endTest, ".bass" ) ){ |
996 |
> |
strcpy( endTest, ".dump" ); |
997 |
> |
} |
998 |
> |
else if( !strcmp( endTest, ".BASS" ) ){ |
999 |
> |
strcpy( endTest, ".dump" ); |
1000 |
> |
} |
1001 |
> |
else{ |
1002 |
> |
endTest = &(info[k].sampleName[nameLength - 4]); |
1003 |
> |
if( !strcmp( endTest, ".bss" ) ){ |
1004 |
> |
strcpy( endTest, ".dump" ); |
1005 |
> |
} |
1006 |
> |
else if( !strcmp( endTest, ".mdl" ) ){ |
1007 |
> |
strcpy( endTest, ".dump" ); |
1008 |
> |
} |
1009 |
> |
else{ |
1010 |
> |
strcat( info[k].sampleName, ".dump" ); |
1011 |
> |
} |
1012 |
> |
} |
1013 |
> |
|
1014 |
> |
strcpy( info[k].statusName, inFileName ); |
1015 |
> |
nameLength = strlen( info[k].statusName ); |
1016 |
> |
endTest = &(info[k].statusName[nameLength - 5]); |
1017 |
> |
if( !strcmp( endTest, ".bass" ) ){ |
1018 |
> |
strcpy( endTest, ".stat" ); |
1019 |
> |
} |
1020 |
> |
else if( !strcmp( endTest, ".BASS" ) ){ |
1021 |
> |
strcpy( endTest, ".stat" ); |
1022 |
> |
} |
1023 |
> |
else{ |
1024 |
> |
endTest = &(info[k].statusName[nameLength - 4]); |
1025 |
> |
if( !strcmp( endTest, ".bss" ) ){ |
1026 |
> |
strcpy( endTest, ".stat" ); |
1027 |
> |
} |
1028 |
> |
else if( !strcmp( endTest, ".mdl" ) ){ |
1029 |
> |
strcpy( endTest, ".stat" ); |
1030 |
> |
} |
1031 |
> |
else{ |
1032 |
> |
strcat( info[k].statusName, ".stat" ); |
1033 |
> |
} |
1034 |
> |
} |
1035 |
> |
|
1036 |
> |
#ifdef IS_MPI |
1037 |
|
} |
1038 |
+ |
#endif // is_mpi |
1039 |
|
} |
1040 |
+ |
} |
1041 |
|
|
991 |
– |
#ifdef IS_MPI |
992 |
– |
for( i=0; i<mpiSim->getMyNlocal(); i++ ) the_atoms[i]->setGlobalIndex( globalIndex[i] ); |
993 |
– |
|
994 |
– |
delete[] globalIndex; |
1042 |
|
|
1043 |
< |
mpiSim->mpiRefresh(); |
1044 |
< |
#endif //IS_MPI |
1045 |
< |
|
1046 |
< |
the_ff->initializeAtoms(); |
1047 |
< |
} |
1043 |
> |
void SimSetup::sysObjectsCreation( void ){ |
1044 |
> |
|
1045 |
> |
int i,k; |
1046 |
> |
|
1047 |
> |
// create the forceField |
1048 |
|
|
1049 |
< |
void SimSetup::makeBonds( void ){ |
1049 |
> |
createFF(); |
1050 |
|
|
1051 |
< |
int i, j, k, index, offset, molIndex, exI, exJ, tempEx; |
1005 |
< |
bond_pair* the_bonds; |
1006 |
< |
BondStamp* current_bond; |
1051 |
> |
// extract componentList |
1052 |
|
|
1053 |
< |
the_bonds = new bond_pair[tot_bonds]; |
1009 |
< |
index = 0; |
1010 |
< |
offset = 0; |
1011 |
< |
molIndex = 0; |
1053 |
> |
compList(); |
1054 |
|
|
1055 |
< |
for( i=0; i<n_components; i++ ){ |
1055 |
> |
// calc the number of atoms, bond, bends, and torsions |
1056 |
|
|
1057 |
< |
for( j=0; j<components_nmol[i]; j++ ){ |
1057 |
> |
calcSysValues(); |
1058 |
|
|
1059 |
|
#ifdef IS_MPI |
1060 |
< |
if( mpiSim->getMyMolStart() <= molIndex && |
1061 |
< |
molIndex <= mpiSim->getMyMolEnd() ){ |
1062 |
< |
#endif // is_mpi |
1063 |
< |
|
1064 |
< |
for( k=0; k<comp_stamps[i]->getNBonds(); k++ ){ |
1065 |
< |
|
1066 |
< |
current_bond = comp_stamps[i]->getBond( k ); |
1067 |
< |
the_bonds[index].a = current_bond->getA() + offset; |
1026 |
< |
the_bonds[index].b = current_bond->getB() + offset; |
1060 |
> |
// divide the molecules among the processors |
1061 |
> |
|
1062 |
> |
mpiMolDivide(); |
1063 |
> |
#endif //is_mpi |
1064 |
> |
|
1065 |
> |
// create the atom and SRI arrays. Also initialize Molecule Stamp ID's |
1066 |
> |
|
1067 |
> |
makeSysArrays(); |
1068 |
|
|
1069 |
< |
exI = the_bonds[index].a; |
1070 |
< |
exJ = the_bonds[index].b; |
1069 |
> |
// make and initialize the molecules (all but atomic coordinates) |
1070 |
> |
|
1071 |
> |
makeMolecules(); |
1072 |
> |
|
1073 |
> |
for(k=0; k<nInfo; k++){ |
1074 |
> |
info[k].identArray = new int[info[k].n_atoms]; |
1075 |
> |
for(i=0; i<info[k].n_atoms; i++){ |
1076 |
> |
info[k].identArray[i] = info[k].atoms[i]->getIdent(); |
1077 |
> |
} |
1078 |
> |
} |
1079 |
> |
} |
1080 |
|
|
1031 |
– |
// exclude_I must always be the smaller of the pair |
1032 |
– |
if( exI > exJ ){ |
1033 |
– |
tempEx = exI; |
1034 |
– |
exI = exJ; |
1035 |
– |
exJ = tempEx; |
1036 |
– |
} |
1081 |
|
|
1082 |
< |
|
1039 |
< |
#ifdef IS_MPI |
1082 |
> |
void SimSetup::createFF( void ){ |
1083 |
|
|
1084 |
< |
the_excludes[index*2] = |
1042 |
< |
the_atoms[exI]->getGlobalIndex() + 1; |
1043 |
< |
the_excludes[index*2 + 1] = |
1044 |
< |
the_atoms[exJ]->getGlobalIndex() + 1; |
1084 |
> |
switch( ffCase ){ |
1085 |
|
|
1086 |
< |
#else // isn't MPI |
1087 |
< |
|
1088 |
< |
the_excludes[index*2] = exI + 1; |
1089 |
< |
the_excludes[index*2 + 1] = exJ + 1; |
1090 |
< |
// fortran index from 1 (hence the +1 in the indexing) |
1091 |
< |
#endif //is_mpi |
1092 |
< |
|
1093 |
< |
// increment the index and repeat; |
1094 |
< |
index++; |
1095 |
< |
} |
1096 |
< |
offset += comp_stamps[i]->getNAtoms(); |
1097 |
< |
|
1098 |
< |
#ifdef IS_MPI |
1099 |
< |
} |
1100 |
< |
#endif //is_mpi |
1101 |
< |
|
1102 |
< |
molIndex++; |
1063 |
< |
} |
1086 |
> |
case FF_DUFF: |
1087 |
> |
the_ff = new DUFF(); |
1088 |
> |
break; |
1089 |
> |
|
1090 |
> |
case FF_LJ: |
1091 |
> |
the_ff = new LJFF(); |
1092 |
> |
break; |
1093 |
> |
|
1094 |
> |
case FF_EAM: |
1095 |
> |
the_ff = new EAM_FF(); |
1096 |
> |
break; |
1097 |
> |
|
1098 |
> |
default: |
1099 |
> |
sprintf( painCave.errMsg, |
1100 |
> |
"SimSetup Error. Unrecognized force field in case statement.\n"); |
1101 |
> |
painCave.isFatal = 1; |
1102 |
> |
simError(); |
1103 |
|
} |
1104 |
|
|
1105 |
< |
the_ff->initializeBonds( the_bonds ); |
1105 |
> |
#ifdef IS_MPI |
1106 |
> |
strcpy( checkPointMsg, "ForceField creation successful" ); |
1107 |
> |
MPIcheckPoint(); |
1108 |
> |
#endif // is_mpi |
1109 |
> |
|
1110 |
|
} |
1111 |
|
|
1069 |
– |
void SimSetup::makeBends( void ){ |
1112 |
|
|
1113 |
< |
int i, j, k, index, offset, molIndex, exI, exJ, tempEx; |
1114 |
< |
bend_set* the_bends; |
1115 |
< |
BendStamp* current_bend; |
1116 |
< |
LinkedAssign* extras; |
1117 |
< |
LinkedAssign* current_extra; |
1113 |
> |
void SimSetup::compList( void ){ |
1114 |
> |
|
1115 |
> |
int i; |
1116 |
> |
char* id; |
1117 |
> |
LinkedMolStamp* headStamp = new LinkedMolStamp(); |
1118 |
> |
LinkedMolStamp* currentStamp = NULL; |
1119 |
> |
comp_stamps = new MoleculeStamp*[n_components]; |
1120 |
|
|
1121 |
+ |
// make an array of molecule stamps that match the components used. |
1122 |
+ |
// also extract the used stamps out into a separate linked list |
1123 |
+ |
|
1124 |
+ |
for(i=0; i<nInfo; i++){ |
1125 |
+ |
info[i].nComponents = n_components; |
1126 |
+ |
info[i].componentsNmol = components_nmol; |
1127 |
+ |
info[i].compStamps = comp_stamps; |
1128 |
+ |
info[i].headStamp = headStamp; |
1129 |
+ |
} |
1130 |
+ |
|
1131 |
|
|
1078 |
– |
the_bends = new bend_set[tot_bends]; |
1079 |
– |
index = 0; |
1080 |
– |
offset = 0; |
1081 |
– |
molIndex = 0; |
1132 |
|
for( i=0; i<n_components; i++ ){ |
1133 |
|
|
1134 |
< |
for( j=0; j<components_nmol[i]; j++ ){ |
1134 |
> |
id = the_components[i]->getType(); |
1135 |
> |
comp_stamps[i] = NULL; |
1136 |
> |
|
1137 |
> |
// check to make sure the component isn't already in the list |
1138 |
|
|
1139 |
< |
#ifdef IS_MPI |
1140 |
< |
if( mpiSim->getMyMolStart() <= molIndex && |
1141 |
< |
molIndex <= mpiSim->getMyMolEnd() ){ |
1142 |
< |
#endif // is_mpi |
1143 |
< |
|
1144 |
< |
for( k=0; k<comp_stamps[i]->getNBends(); k++ ){ |
1145 |
< |
|
1146 |
< |
current_bend = comp_stamps[i]->getBend( k ); |
1147 |
< |
the_bends[index].a = current_bend->getA() + offset; |
1148 |
< |
the_bends[index].b = current_bend->getB() + offset; |
1149 |
< |
the_bends[index].c = current_bend->getC() + offset; |
1150 |
< |
|
1151 |
< |
if( current_bend->haveExtras() ){ |
1099 |
< |
|
1100 |
< |
extras = current_bend->getExtras(); |
1101 |
< |
current_extra = extras; |
1102 |
< |
|
1103 |
< |
while( current_extra != NULL ){ |
1104 |
< |
if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){ |
1105 |
< |
|
1106 |
< |
switch( current_extra->getType() ){ |
1107 |
< |
|
1108 |
< |
case 0: |
1109 |
< |
the_bends[index].ghost = |
1110 |
< |
current_extra->getInt() + offset; |
1111 |
< |
the_bends[index].isGhost = 1; |
1112 |
< |
break; |
1113 |
< |
|
1114 |
< |
case 1: |
1115 |
< |
the_bends[index].ghost = |
1116 |
< |
(int)current_extra->getDouble() + offset; |
1117 |
< |
the_bends[index].isGhost = 1; |
1118 |
< |
break; |
1119 |
< |
|
1120 |
< |
default: |
1121 |
< |
sprintf( painCave.errMsg, |
1122 |
< |
"SimSetup Error: ghostVectorSource was neiter a " |
1123 |
< |
"double nor an int.\n" |
1124 |
< |
"-->Bend[%d] in %s\n", |
1125 |
< |
k, comp_stamps[i]->getID() ); |
1126 |
< |
painCave.isFatal = 1; |
1127 |
< |
simError(); |
1128 |
< |
} |
1129 |
< |
} |
1130 |
< |
|
1131 |
< |
else{ |
1132 |
< |
|
1133 |
< |
sprintf( painCave.errMsg, |
1134 |
< |
"SimSetup Error: unhandled bend assignment:\n" |
1135 |
< |
" -->%s in Bend[%d] in %s\n", |
1136 |
< |
current_extra->getlhs(), |
1137 |
< |
k, comp_stamps[i]->getID() ); |
1138 |
< |
painCave.isFatal = 1; |
1139 |
< |
simError(); |
1140 |
< |
} |
1141 |
< |
|
1142 |
< |
current_extra = current_extra->getNext(); |
1143 |
< |
} |
1144 |
< |
} |
1145 |
< |
|
1146 |
< |
if( !the_bends[index].isGhost ){ |
1147 |
< |
|
1148 |
< |
exI = the_bends[index].a; |
1149 |
< |
exJ = the_bends[index].c; |
1150 |
< |
} |
1151 |
< |
else{ |
1152 |
< |
|
1153 |
< |
exI = the_bends[index].a; |
1154 |
< |
exJ = the_bends[index].b; |
1155 |
< |
} |
1156 |
< |
|
1157 |
< |
// exclude_I must always be the smaller of the pair |
1158 |
< |
if( exI > exJ ){ |
1159 |
< |
tempEx = exI; |
1160 |
< |
exI = exJ; |
1161 |
< |
exJ = tempEx; |
1162 |
< |
} |
1163 |
< |
|
1164 |
< |
|
1165 |
< |
#ifdef IS_MPI |
1166 |
< |
|
1167 |
< |
the_excludes[(index + tot_bonds)*2] = |
1168 |
< |
the_atoms[exI]->getGlobalIndex() + 1; |
1169 |
< |
the_excludes[(index + tot_bonds)*2 + 1] = |
1170 |
< |
the_atoms[exJ]->getGlobalIndex() + 1; |
1171 |
< |
|
1172 |
< |
#else // isn't MPI |
1173 |
< |
|
1174 |
< |
the_excludes[(index + tot_bonds)*2] = exI + 1; |
1175 |
< |
the_excludes[(index + tot_bonds)*2 + 1] = exJ + 1; |
1176 |
< |
// fortran index from 1 (hence the +1 in the indexing) |
1177 |
< |
#endif //is_mpi |
1178 |
< |
|
1179 |
< |
|
1180 |
< |
// increment the index and repeat; |
1181 |
< |
index++; |
1182 |
< |
} |
1183 |
< |
offset += comp_stamps[i]->getNAtoms(); |
1184 |
< |
|
1185 |
< |
#ifdef IS_MPI |
1139 |
> |
comp_stamps[i] = headStamp->match( id ); |
1140 |
> |
if( comp_stamps[i] == NULL ){ |
1141 |
> |
|
1142 |
> |
// extract the component from the list; |
1143 |
> |
|
1144 |
> |
currentStamp = stamps->extractMolStamp( id ); |
1145 |
> |
if( currentStamp == NULL ){ |
1146 |
> |
sprintf( painCave.errMsg, |
1147 |
> |
"SimSetup error: Component \"%s\" was not found in the " |
1148 |
> |
"list of declared molecules\n", |
1149 |
> |
id ); |
1150 |
> |
painCave.isFatal = 1; |
1151 |
> |
simError(); |
1152 |
|
} |
1153 |
< |
#endif //is_mpi |
1154 |
< |
|
1155 |
< |
molIndex++; |
1153 |
> |
|
1154 |
> |
headStamp->add( currentStamp ); |
1155 |
> |
comp_stamps[i] = headStamp->match( id ); |
1156 |
|
} |
1157 |
|
} |
1158 |
|
|
1159 |
|
#ifdef IS_MPI |
1160 |
< |
sprintf( checkPointMsg, |
1195 |
< |
"Successfully created the bends list.\n" ); |
1160 |
> |
strcpy( checkPointMsg, "Component stamps successfully extracted\n" ); |
1161 |
|
MPIcheckPoint(); |
1162 |
|
#endif // is_mpi |
1198 |
– |
|
1163 |
|
|
1164 |
< |
the_ff->initializeBends( the_bends ); |
1164 |
> |
|
1165 |
|
} |
1166 |
|
|
1167 |
< |
void SimSetup::makeTorsions( void ){ |
1168 |
< |
|
1169 |
< |
int i, j, k, index, offset, molIndex, exI, exJ, tempEx; |
1170 |
< |
torsion_set* the_torsions; |
1171 |
< |
TorsionStamp* current_torsion; |
1172 |
< |
|
1173 |
< |
the_torsions = new torsion_set[tot_torsions]; |
1174 |
< |
index = 0; |
1175 |
< |
offset = 0; |
1212 |
< |
molIndex = 0; |
1167 |
> |
void SimSetup::calcSysValues( void ){ |
1168 |
> |
int i, j, k; |
1169 |
> |
|
1170 |
> |
int *molMembershipArray; |
1171 |
> |
|
1172 |
> |
tot_atoms = 0; |
1173 |
> |
tot_bonds = 0; |
1174 |
> |
tot_bends = 0; |
1175 |
> |
tot_torsions = 0; |
1176 |
|
for( i=0; i<n_components; i++ ){ |
1177 |
+ |
|
1178 |
+ |
tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms(); |
1179 |
+ |
tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds(); |
1180 |
+ |
tot_bends += components_nmol[i] * comp_stamps[i]->getNBends(); |
1181 |
+ |
tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions(); |
1182 |
+ |
} |
1183 |
+ |
|
1184 |
+ |
tot_SRI = tot_bonds + tot_bends + tot_torsions; |
1185 |
+ |
molMembershipArray = new int[tot_atoms]; |
1186 |
+ |
|
1187 |
+ |
for(i=0; i<nInfo; i++){ |
1188 |
+ |
info[i].n_atoms = tot_atoms; |
1189 |
+ |
info[i].n_bonds = tot_bonds; |
1190 |
+ |
info[i].n_bends = tot_bends; |
1191 |
+ |
info[i].n_torsions = tot_torsions; |
1192 |
+ |
info[i].n_SRI = tot_SRI; |
1193 |
+ |
info[i].n_mol = tot_nmol; |
1194 |
+ |
|
1195 |
+ |
info[i].molMembershipArray = molMembershipArray; |
1196 |
+ |
} |
1197 |
+ |
} |
1198 |
|
|
1215 |
– |
for( j=0; j<components_nmol[i]; j++ ){ |
1216 |
– |
|
1199 |
|
#ifdef IS_MPI |
1218 |
– |
if( mpiSim->getMyMolStart() <= molIndex && |
1219 |
– |
molIndex <= mpiSim->getMyMolEnd() ){ |
1220 |
– |
#endif // is_mpi |
1200 |
|
|
1201 |
< |
for( k=0; k<comp_stamps[i]->getNTorsions(); k++ ){ |
1201 |
> |
void SimSetup::mpiMolDivide( void ){ |
1202 |
> |
|
1203 |
> |
int i, j, k; |
1204 |
> |
int localMol, allMol; |
1205 |
> |
int local_atoms, local_bonds, local_bends, local_torsions, local_SRI; |
1206 |
|
|
1207 |
< |
current_torsion = comp_stamps[i]->getTorsion( k ); |
1208 |
< |
the_torsions[index].a = current_torsion->getA() + offset; |
1209 |
< |
the_torsions[index].b = current_torsion->getB() + offset; |
1227 |
< |
the_torsions[index].c = current_torsion->getC() + offset; |
1228 |
< |
the_torsions[index].d = current_torsion->getD() + offset; |
1207 |
> |
mpiSim = new mpiSimulation( info ); |
1208 |
> |
|
1209 |
> |
globalIndex = mpiSim->divideLabor(); |
1210 |
|
|
1211 |
< |
exI = the_torsions[index].a; |
1212 |
< |
exJ = the_torsions[index].d; |
1211 |
> |
// set up the local variables |
1212 |
> |
|
1213 |
> |
mol2proc = mpiSim->getMolToProcMap(); |
1214 |
> |
molCompType = mpiSim->getMolComponentType(); |
1215 |
> |
|
1216 |
> |
allMol = 0; |
1217 |
> |
localMol = 0; |
1218 |
> |
local_atoms = 0; |
1219 |
> |
local_bonds = 0; |
1220 |
> |
local_bends = 0; |
1221 |
> |
local_torsions = 0; |
1222 |
> |
globalAtomIndex = 0; |
1223 |
|
|
1233 |
– |
|
1234 |
– |
// exclude_I must always be the smaller of the pair |
1235 |
– |
if( exI > exJ ){ |
1236 |
– |
tempEx = exI; |
1237 |
– |
exI = exJ; |
1238 |
– |
exJ = tempEx; |
1239 |
– |
} |
1224 |
|
|
1225 |
+ |
for( i=0; i<n_components; i++ ){ |
1226 |
|
|
1227 |
< |
#ifdef IS_MPI |
1227 |
> |
for( j=0; j<components_nmol[i]; j++ ){ |
1228 |
> |
|
1229 |
> |
if( mol2proc[allMol] == worldRank ){ |
1230 |
|
|
1231 |
< |
the_excludes[(index + tot_bonds + tot_bends)*2] = |
1232 |
< |
the_atoms[exI]->getGlobalIndex() + 1; |
1233 |
< |
the_excludes[(index + tot_bonds + tot_bends)*2 + 1] = |
1234 |
< |
the_atoms[exJ]->getGlobalIndex() + 1; |
1235 |
< |
|
1236 |
< |
#else // isn't MPI |
1237 |
< |
|
1238 |
< |
the_excludes[(index + tot_bonds + tot_bends)*2] = exI + 1; |
1239 |
< |
the_excludes[(index + tot_bonds + tot_bends)*2 + 1] = exJ + 1; |
1253 |
< |
// fortran indexes from 1 (hence the +1 in the indexing) |
1254 |
< |
#endif //is_mpi |
1255 |
< |
|
1256 |
< |
|
1257 |
< |
// increment the index and repeat; |
1258 |
< |
index++; |
1231 |
> |
local_atoms += comp_stamps[i]->getNAtoms(); |
1232 |
> |
local_bonds += comp_stamps[i]->getNBonds(); |
1233 |
> |
local_bends += comp_stamps[i]->getNBends(); |
1234 |
> |
local_torsions += comp_stamps[i]->getNTorsions(); |
1235 |
> |
localMol++; |
1236 |
> |
} |
1237 |
> |
for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) { |
1238 |
> |
info[0].molMembershipArray[globalAtomIndex] = allMol; |
1239 |
> |
globalAtomIndex++; |
1240 |
|
} |
1260 |
– |
offset += comp_stamps[i]->getNAtoms(); |
1241 |
|
|
1242 |
< |
#ifdef IS_MPI |
1263 |
< |
} |
1264 |
< |
#endif //is_mpi |
1265 |
< |
|
1266 |
< |
molIndex++; |
1242 |
> |
allMol++; |
1243 |
|
} |
1244 |
|
} |
1245 |
+ |
local_SRI = local_bonds + local_bends + local_torsions; |
1246 |
+ |
|
1247 |
+ |
info[0].n_atoms = mpiSim->getMyNlocal(); |
1248 |
+ |
|
1249 |
+ |
if( local_atoms != info[0].n_atoms ){ |
1250 |
+ |
sprintf( painCave.errMsg, |
1251 |
+ |
"SimSetup error: mpiSim's localAtom (%d) and SimSetup's" |
1252 |
+ |
" localAtom (%d) are not equal.\n", |
1253 |
+ |
info[0].n_atoms, |
1254 |
+ |
local_atoms ); |
1255 |
+ |
painCave.isFatal = 1; |
1256 |
+ |
simError(); |
1257 |
+ |
} |
1258 |
|
|
1259 |
< |
the_ff->initializeTorsions( the_torsions ); |
1259 |
> |
info[0].n_bonds = local_bonds; |
1260 |
> |
info[0].n_bends = local_bends; |
1261 |
> |
info[0].n_torsions = local_torsions; |
1262 |
> |
info[0].n_SRI = local_SRI; |
1263 |
> |
info[0].n_mol = localMol; |
1264 |
> |
|
1265 |
> |
strcpy( checkPointMsg, "Passed nlocal consistency check." ); |
1266 |
> |
MPIcheckPoint(); |
1267 |
|
} |
1268 |
+ |
|
1269 |
+ |
#endif // is_mpi |
1270 |
|
|
1273 |
– |
void SimSetup::initFromBass( void ){ |
1271 |
|
|
1272 |
< |
int i, j, k; |
1273 |
< |
int n_cells; |
1277 |
< |
double cellx, celly, cellz; |
1278 |
< |
double temp1, temp2, temp3; |
1279 |
< |
int n_per_extra; |
1280 |
< |
int n_extra; |
1281 |
< |
int have_extra, done; |
1272 |
> |
void SimSetup::makeSysArrays( void ){ |
1273 |
> |
int i, j, k, l; |
1274 |
|
|
1275 |
< |
temp1 = (double)tot_nmol / 4.0; |
1276 |
< |
temp2 = pow( temp1, ( 1.0 / 3.0 ) ); |
1277 |
< |
temp3 = ceil( temp2 ); |
1275 |
> |
Atom** the_atoms; |
1276 |
> |
Molecule* the_molecules; |
1277 |
> |
Exclude** the_excludes; |
1278 |
|
|
1279 |
< |
have_extra =0; |
1280 |
< |
if( temp2 < temp3 ){ // we have a non-complete lattice |
1281 |
< |
have_extra =1; |
1279 |
> |
|
1280 |
> |
for(l=0; l<nInfo; l++){ |
1281 |
> |
|
1282 |
> |
// create the atom and short range interaction arrays |
1283 |
> |
|
1284 |
> |
the_atoms = new Atom*[info[l].n_atoms]; |
1285 |
> |
the_molecules = new Molecule[info[l].n_mol]; |
1286 |
> |
int molIndex; |
1287 |
|
|
1288 |
< |
n_cells = (int)temp3 - 1; |
1289 |
< |
cellx = simnfo->box_x / temp3; |
1290 |
< |
celly = simnfo->box_y / temp3; |
1291 |
< |
cellz = simnfo->box_z / temp3; |
1292 |
< |
n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells ); |
1293 |
< |
temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) ); |
1294 |
< |
n_per_extra = (int)ceil( temp1 ); |
1295 |
< |
|
1296 |
< |
if( n_per_extra > 4){ |
1297 |
< |
sprintf( painCave.errMsg, |
1298 |
< |
"SimSetup error. There has been an error in constructing" |
1299 |
< |
" the non-complete lattice.\n" ); |
1300 |
< |
painCave.isFatal = 1; |
1301 |
< |
simError(); |
1288 |
> |
// initialize the molecule's stampID's |
1289 |
> |
|
1290 |
> |
#ifdef IS_MPI |
1291 |
> |
|
1292 |
> |
|
1293 |
> |
molIndex = 0; |
1294 |
> |
for(i=0; i<mpiSim->getTotNmol(); i++){ |
1295 |
> |
|
1296 |
> |
if(mol2proc[i] == worldRank ){ |
1297 |
> |
the_molecules[molIndex].setStampID( molCompType[i] ); |
1298 |
> |
the_molecules[molIndex].setMyIndex( molIndex ); |
1299 |
> |
the_molecules[molIndex].setGlobalIndex( i ); |
1300 |
> |
molIndex++; |
1301 |
> |
} |
1302 |
|
} |
1303 |
< |
} |
1304 |
< |
else{ |
1305 |
< |
n_cells = (int)temp3; |
1306 |
< |
cellx = simnfo->box_x / temp3; |
1307 |
< |
celly = simnfo->box_y / temp3; |
1308 |
< |
cellz = simnfo->box_z / temp3; |
1309 |
< |
} |
1303 |
> |
|
1304 |
> |
#else // is_mpi |
1305 |
> |
|
1306 |
> |
molIndex = 0; |
1307 |
> |
globalAtomIndex = 0; |
1308 |
> |
for(i=0; i<n_components; i++){ |
1309 |
> |
for(j=0; j<components_nmol[i]; j++ ){ |
1310 |
> |
the_molecules[molIndex].setStampID( i ); |
1311 |
> |
the_molecules[molIndex].setMyIndex( molIndex ); |
1312 |
> |
the_molecules[molIndex].setGlobalIndex( molIndex ); |
1313 |
> |
for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) { |
1314 |
> |
info[l].molMembershipArray[globalAtomIndex] = molIndex; |
1315 |
> |
globalAtomIndex++; |
1316 |
> |
} |
1317 |
> |
molIndex++; |
1318 |
> |
} |
1319 |
> |
} |
1320 |
> |
|
1321 |
> |
|
1322 |
> |
#endif // is_mpi |
1323 |
|
|
1314 |
– |
current_mol = 0; |
1315 |
– |
current_comp_mol = 0; |
1316 |
– |
current_comp = 0; |
1317 |
– |
current_atom_ndx = 0; |
1324 |
|
|
1325 |
< |
for( i=0; i < n_cells ; i++ ){ |
1326 |
< |
for( j=0; j < n_cells; j++ ){ |
1327 |
< |
for( k=0; k < n_cells; k++ ){ |
1328 |
< |
|
1329 |
< |
makeElement( i * cellx, |
1330 |
< |
j * celly, |
1325 |
< |
k * cellz ); |
1326 |
< |
|
1327 |
< |
makeElement( i * cellx + 0.5 * cellx, |
1328 |
< |
j * celly + 0.5 * celly, |
1329 |
< |
k * cellz ); |
1330 |
< |
|
1331 |
< |
makeElement( i * cellx, |
1332 |
< |
j * celly + 0.5 * celly, |
1333 |
< |
k * cellz + 0.5 * cellz ); |
1334 |
< |
|
1335 |
< |
makeElement( i * cellx + 0.5 * cellx, |
1336 |
< |
j * celly, |
1337 |
< |
k * cellz + 0.5 * cellz ); |
1325 |
> |
if( info[l].n_SRI ){ |
1326 |
> |
|
1327 |
> |
Exclude::createArray(info[l].n_SRI); |
1328 |
> |
the_excludes = new Exclude*[info[l].n_SRI]; |
1329 |
> |
for( int ex=0; ex<info[l].n_SRI; ex++){ |
1330 |
> |
the_excludes[ex] = new Exclude(ex); |
1331 |
|
} |
1332 |
+ |
info[l].globalExcludes = new int; |
1333 |
+ |
info[l].n_exclude = info[l].n_SRI; |
1334 |
|
} |
1335 |
< |
} |
1335 |
> |
else{ |
1336 |
> |
|
1337 |
> |
Exclude::createArray( 1 ); |
1338 |
> |
the_excludes = new Exclude*; |
1339 |
> |
the_excludes[0] = new Exclude(0); |
1340 |
> |
the_excludes[0]->setPair( 0,0 ); |
1341 |
> |
info[l].globalExcludes = new int; |
1342 |
> |
info[l].globalExcludes[0] = 0; |
1343 |
> |
info[l].n_exclude = 0; |
1344 |
> |
} |
1345 |
|
|
1346 |
< |
if( have_extra ){ |
1343 |
< |
done = 0; |
1346 |
> |
// set the arrays into the SimInfo object |
1347 |
|
|
1348 |
< |
int start_ndx; |
1349 |
< |
for( i=0; i < (n_cells+1) && !done; i++ ){ |
1350 |
< |
for( j=0; j < (n_cells+1) && !done; j++ ){ |
1348 |
> |
info[l].atoms = the_atoms; |
1349 |
> |
info[l].molecules = the_molecules; |
1350 |
> |
info[l].nGlobalExcludes = 0; |
1351 |
> |
info[l].excludes = the_excludes; |
1352 |
|
|
1353 |
< |
if( i < n_cells ){ |
1353 |
> |
the_ff->setSimInfo( info ); |
1354 |
> |
|
1355 |
> |
} |
1356 |
> |
} |
1357 |
|
|
1358 |
< |
if( j < n_cells ){ |
1352 |
< |
start_ndx = n_cells; |
1353 |
< |
} |
1354 |
< |
else start_ndx = 0; |
1355 |
< |
} |
1356 |
< |
else start_ndx = 0; |
1358 |
> |
void SimSetup::makeIntegrator( void ){ |
1359 |
|
|
1360 |
< |
for( k=start_ndx; k < (n_cells+1) && !done; k++ ){ |
1360 |
> |
int k; |
1361 |
|
|
1362 |
< |
makeElement( i * cellx, |
1363 |
< |
j * celly, |
1364 |
< |
k * cellz ); |
1365 |
< |
done = ( current_mol >= tot_nmol ); |
1366 |
< |
|
1367 |
< |
if( !done && n_per_extra > 1 ){ |
1368 |
< |
makeElement( i * cellx + 0.5 * cellx, |
1369 |
< |
j * celly + 0.5 * celly, |
1370 |
< |
k * cellz ); |
1371 |
< |
done = ( current_mol >= tot_nmol ); |
1372 |
< |
} |
1373 |
< |
|
1374 |
< |
if( !done && n_per_extra > 2){ |
1375 |
< |
makeElement( i * cellx, |
1374 |
< |
j * celly + 0.5 * celly, |
1375 |
< |
k * cellz + 0.5 * cellz ); |
1376 |
< |
done = ( current_mol >= tot_nmol ); |
1377 |
< |
} |
1378 |
< |
|
1379 |
< |
if( !done && n_per_extra > 3){ |
1380 |
< |
makeElement( i * cellx + 0.5 * cellx, |
1381 |
< |
j * celly, |
1382 |
< |
k * cellz + 0.5 * cellz ); |
1383 |
< |
done = ( current_mol >= tot_nmol ); |
1384 |
< |
} |
1362 |
> |
NVT<RealIntegrator>* myNVT = NULL; |
1363 |
> |
NPTi<RealIntegrator>* myNPTi = NULL; |
1364 |
> |
NPTf<RealIntegrator>* myNPTf = NULL; |
1365 |
> |
NPTim<RealIntegrator>* myNPTim = NULL; |
1366 |
> |
NPTfm<RealIntegrator>* myNPTfm = NULL; |
1367 |
> |
|
1368 |
> |
for(k=0; k<nInfo; k++){ |
1369 |
> |
|
1370 |
> |
switch( ensembleCase ){ |
1371 |
> |
|
1372 |
> |
case NVE_ENS: |
1373 |
> |
if (globals->haveZconstraints()){ |
1374 |
> |
setupZConstraint(info[k]); |
1375 |
> |
new ZConstraint<NVE<RealIntegrator> >( &(info[k]), the_ff ); |
1376 |
|
} |
1386 |
– |
} |
1387 |
– |
} |
1388 |
– |
} |
1377 |
|
|
1378 |
+ |
else |
1379 |
+ |
new NVE<RealIntegrator>( &(info[k]), the_ff ); |
1380 |
+ |
break; |
1381 |
+ |
|
1382 |
+ |
case NVT_ENS: |
1383 |
+ |
if (globals->haveZconstraints()){ |
1384 |
+ |
setupZConstraint(info[k]); |
1385 |
+ |
myNVT = new ZConstraint<NVT<RealIntegrator> >( &(info[k]), the_ff ); |
1386 |
+ |
} |
1387 |
+ |
else |
1388 |
+ |
myNVT = new NVT<RealIntegrator>( &(info[k]), the_ff ); |
1389 |
|
|
1390 |
< |
for( i=0; i<simnfo->n_atoms; i++ ){ |
1391 |
< |
simnfo->atoms[i]->set_vx( 0.0 ); |
1392 |
< |
simnfo->atoms[i]->set_vy( 0.0 ); |
1393 |
< |
simnfo->atoms[i]->set_vz( 0.0 ); |
1394 |
< |
} |
1395 |
< |
} |
1390 |
> |
myNVT->setTargetTemp(globals->getTargetTemp()); |
1391 |
> |
|
1392 |
> |
if (globals->haveTauThermostat()) |
1393 |
> |
myNVT->setTauThermostat(globals->getTauThermostat()); |
1394 |
> |
|
1395 |
> |
else { |
1396 |
> |
sprintf( painCave.errMsg, |
1397 |
> |
"SimSetup error: If you use the NVT\n" |
1398 |
> |
" ensemble, you must set tauThermostat.\n"); |
1399 |
> |
painCave.isFatal = 1; |
1400 |
> |
simError(); |
1401 |
> |
} |
1402 |
> |
break; |
1403 |
> |
|
1404 |
> |
case NPTi_ENS: |
1405 |
> |
if (globals->haveZconstraints()){ |
1406 |
> |
setupZConstraint(info[k]); |
1407 |
> |
myNPTi = new ZConstraint<NPTi<RealIntegrator> >( &(info[k]), the_ff ); |
1408 |
> |
} |
1409 |
> |
else |
1410 |
> |
myNPTi = new NPTi<RealIntegrator>( &(info[k]), the_ff ); |
1411 |
|
|
1412 |
< |
void SimSetup::makeElement( double x, double y, double z ){ |
1412 |
> |
myNPTi->setTargetTemp( globals->getTargetTemp() ); |
1413 |
> |
|
1414 |
> |
if (globals->haveTargetPressure()) |
1415 |
> |
myNPTi->setTargetPressure(globals->getTargetPressure()); |
1416 |
> |
else { |
1417 |
> |
sprintf( painCave.errMsg, |
1418 |
> |
"SimSetup error: If you use a constant pressure\n" |
1419 |
> |
" ensemble, you must set targetPressure in the BASS file.\n"); |
1420 |
> |
painCave.isFatal = 1; |
1421 |
> |
simError(); |
1422 |
> |
} |
1423 |
> |
|
1424 |
> |
if( globals->haveTauThermostat() ) |
1425 |
> |
myNPTi->setTauThermostat( globals->getTauThermostat() ); |
1426 |
> |
else{ |
1427 |
> |
sprintf( painCave.errMsg, |
1428 |
> |
"SimSetup error: If you use an NPT\n" |
1429 |
> |
" ensemble, you must set tauThermostat.\n"); |
1430 |
> |
painCave.isFatal = 1; |
1431 |
> |
simError(); |
1432 |
> |
} |
1433 |
> |
|
1434 |
> |
if( globals->haveTauBarostat() ) |
1435 |
> |
myNPTi->setTauBarostat( globals->getTauBarostat() ); |
1436 |
> |
else{ |
1437 |
> |
sprintf( painCave.errMsg, |
1438 |
> |
"SimSetup error: If you use an NPT\n" |
1439 |
> |
" ensemble, you must set tauBarostat.\n"); |
1440 |
> |
painCave.isFatal = 1; |
1441 |
> |
simError(); |
1442 |
> |
} |
1443 |
> |
break; |
1444 |
> |
|
1445 |
> |
case NPTf_ENS: |
1446 |
> |
if (globals->haveZconstraints()){ |
1447 |
> |
setupZConstraint(info[k]); |
1448 |
> |
myNPTf = new ZConstraint<NPTf<RealIntegrator> >( &(info[k]), the_ff ); |
1449 |
> |
} |
1450 |
> |
else |
1451 |
> |
myNPTf = new NPTf<RealIntegrator>( &(info[k]), the_ff ); |
1452 |
|
|
1453 |
< |
int k; |
1454 |
< |
AtomStamp* current_atom; |
1455 |
< |
DirectionalAtom* dAtom; |
1456 |
< |
double rotMat[3][3]; |
1453 |
> |
myNPTf->setTargetTemp( globals->getTargetTemp()); |
1454 |
> |
|
1455 |
> |
if (globals->haveTargetPressure()) |
1456 |
> |
myNPTf->setTargetPressure(globals->getTargetPressure()); |
1457 |
> |
else { |
1458 |
> |
sprintf( painCave.errMsg, |
1459 |
> |
"SimSetup error: If you use a constant pressure\n" |
1460 |
> |
" ensemble, you must set targetPressure in the BASS file.\n"); |
1461 |
> |
painCave.isFatal = 1; |
1462 |
> |
simError(); |
1463 |
> |
} |
1464 |
> |
|
1465 |
> |
if( globals->haveTauThermostat() ) |
1466 |
> |
myNPTf->setTauThermostat( globals->getTauThermostat() ); |
1467 |
> |
else{ |
1468 |
> |
sprintf( painCave.errMsg, |
1469 |
> |
"SimSetup error: If you use an NPT\n" |
1470 |
> |
" ensemble, you must set tauThermostat.\n"); |
1471 |
> |
painCave.isFatal = 1; |
1472 |
> |
simError(); |
1473 |
> |
} |
1474 |
> |
|
1475 |
> |
if( globals->haveTauBarostat() ) |
1476 |
> |
myNPTf->setTauBarostat( globals->getTauBarostat() ); |
1477 |
> |
else{ |
1478 |
> |
sprintf( painCave.errMsg, |
1479 |
> |
"SimSetup error: If you use an NPT\n" |
1480 |
> |
" ensemble, you must set tauBarostat.\n"); |
1481 |
> |
painCave.isFatal = 1; |
1482 |
> |
simError(); |
1483 |
> |
} |
1484 |
> |
break; |
1485 |
> |
|
1486 |
> |
case NPTim_ENS: |
1487 |
> |
if (globals->haveZconstraints()){ |
1488 |
> |
setupZConstraint(info[k]); |
1489 |
> |
myNPTim = new ZConstraint<NPTim<RealIntegrator> >( &(info[k]), the_ff ); |
1490 |
> |
} |
1491 |
> |
else |
1492 |
> |
myNPTim = new NPTim<RealIntegrator>( &(info[k]), the_ff ); |
1493 |
|
|
1494 |
< |
for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){ |
1494 |
> |
myNPTim->setTargetTemp( globals->getTargetTemp()); |
1495 |
> |
|
1496 |
> |
if (globals->haveTargetPressure()) |
1497 |
> |
myNPTim->setTargetPressure(globals->getTargetPressure()); |
1498 |
> |
else { |
1499 |
> |
sprintf( painCave.errMsg, |
1500 |
> |
"SimSetup error: If you use a constant pressure\n" |
1501 |
> |
" ensemble, you must set targetPressure in the BASS file.\n"); |
1502 |
> |
painCave.isFatal = 1; |
1503 |
> |
simError(); |
1504 |
> |
} |
1505 |
> |
|
1506 |
> |
if( globals->haveTauThermostat() ) |
1507 |
> |
myNPTim->setTauThermostat( globals->getTauThermostat() ); |
1508 |
> |
else{ |
1509 |
> |
sprintf( painCave.errMsg, |
1510 |
> |
"SimSetup error: If you use an NPT\n" |
1511 |
> |
" ensemble, you must set tauThermostat.\n"); |
1512 |
> |
painCave.isFatal = 1; |
1513 |
> |
simError(); |
1514 |
> |
} |
1515 |
> |
|
1516 |
> |
if( globals->haveTauBarostat() ) |
1517 |
> |
myNPTim->setTauBarostat( globals->getTauBarostat() ); |
1518 |
> |
else{ |
1519 |
> |
sprintf( painCave.errMsg, |
1520 |
> |
"SimSetup error: If you use an NPT\n" |
1521 |
> |
" ensemble, you must set tauBarostat.\n"); |
1522 |
> |
painCave.isFatal = 1; |
1523 |
> |
simError(); |
1524 |
> |
} |
1525 |
> |
break; |
1526 |
> |
|
1527 |
> |
case NPTfm_ENS: |
1528 |
> |
if (globals->haveZconstraints()){ |
1529 |
> |
setupZConstraint(info[k]); |
1530 |
> |
myNPTfm = new ZConstraint<NPTfm<RealIntegrator> >( &(info[k]), the_ff ); |
1531 |
> |
} |
1532 |
> |
else |
1533 |
> |
myNPTfm = new NPTfm<RealIntegrator>( &(info[k]), the_ff ); |
1534 |
|
|
1535 |
< |
current_atom = comp_stamps[current_comp]->getAtom( k ); |
1536 |
< |
if( !current_atom->havePosition() ){ |
1535 |
> |
myNPTfm->setTargetTemp( globals->getTargetTemp()); |
1536 |
> |
|
1537 |
> |
if (globals->haveTargetPressure()) |
1538 |
> |
myNPTfm->setTargetPressure(globals->getTargetPressure()); |
1539 |
> |
else { |
1540 |
> |
sprintf( painCave.errMsg, |
1541 |
> |
"SimSetup error: If you use a constant pressure\n" |
1542 |
> |
" ensemble, you must set targetPressure in the BASS file.\n"); |
1543 |
> |
painCave.isFatal = 1; |
1544 |
> |
simError(); |
1545 |
> |
} |
1546 |
> |
|
1547 |
> |
if( globals->haveTauThermostat() ) |
1548 |
> |
myNPTfm->setTauThermostat( globals->getTauThermostat() ); |
1549 |
> |
else{ |
1550 |
> |
sprintf( painCave.errMsg, |
1551 |
> |
"SimSetup error: If you use an NPT\n" |
1552 |
> |
" ensemble, you must set tauThermostat.\n"); |
1553 |
> |
painCave.isFatal = 1; |
1554 |
> |
simError(); |
1555 |
> |
} |
1556 |
> |
|
1557 |
> |
if( globals->haveTauBarostat() ) |
1558 |
> |
myNPTfm->setTauBarostat( globals->getTauBarostat() ); |
1559 |
> |
else{ |
1560 |
> |
sprintf( painCave.errMsg, |
1561 |
> |
"SimSetup error: If you use an NPT\n" |
1562 |
> |
" ensemble, you must set tauBarostat.\n"); |
1563 |
> |
painCave.isFatal = 1; |
1564 |
> |
simError(); |
1565 |
> |
} |
1566 |
> |
break; |
1567 |
> |
|
1568 |
> |
default: |
1569 |
|
sprintf( painCave.errMsg, |
1570 |
< |
"SimSetup:initFromBass error.\n" |
1411 |
< |
"\tComponent %s, atom %s does not have a position specified.\n" |
1412 |
< |
"\tThe initialization routine is unable to give a start" |
1413 |
< |
" position.\n", |
1414 |
< |
comp_stamps[current_comp]->getID(), |
1415 |
< |
current_atom->getType() ); |
1570 |
> |
"SimSetup Error. Unrecognized ensemble in case statement.\n"); |
1571 |
|
painCave.isFatal = 1; |
1572 |
|
simError(); |
1573 |
|
} |
1574 |
+ |
} |
1575 |
+ |
} |
1576 |
|
|
1577 |
< |
the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() ); |
1421 |
< |
the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() ); |
1422 |
< |
the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() ); |
1577 |
> |
void SimSetup::initFortran( void ){ |
1578 |
|
|
1579 |
< |
if( the_atoms[current_atom_ndx]->isDirectional() ){ |
1579 |
> |
info[0].refreshSim(); |
1580 |
> |
|
1581 |
> |
if( !strcmp( info[0].mixingRule, "standard") ){ |
1582 |
> |
the_ff->initForceField( LB_MIXING_RULE ); |
1583 |
> |
} |
1584 |
> |
else if( !strcmp( info[0].mixingRule, "explicit") ){ |
1585 |
> |
the_ff->initForceField( EXPLICIT_MIXING_RULE ); |
1586 |
> |
} |
1587 |
> |
else{ |
1588 |
> |
sprintf( painCave.errMsg, |
1589 |
> |
"SimSetup Error: unknown mixing rule -> \"%s\"\n", |
1590 |
> |
info[0].mixingRule ); |
1591 |
> |
painCave.isFatal = 1; |
1592 |
> |
simError(); |
1593 |
> |
} |
1594 |
|
|
1426 |
– |
dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx]; |
1595 |
|
|
1596 |
< |
rotMat[0][0] = 1.0; |
1597 |
< |
rotMat[0][1] = 0.0; |
1598 |
< |
rotMat[0][2] = 0.0; |
1596 |
> |
#ifdef IS_MPI |
1597 |
> |
strcpy( checkPointMsg, |
1598 |
> |
"Successfully intialized the mixingRule for Fortran." ); |
1599 |
> |
MPIcheckPoint(); |
1600 |
> |
#endif // is_mpi |
1601 |
|
|
1602 |
< |
rotMat[1][0] = 0.0; |
1433 |
< |
rotMat[1][1] = 1.0; |
1434 |
< |
rotMat[1][2] = 0.0; |
1602 |
> |
} |
1603 |
|
|
1604 |
< |
rotMat[2][0] = 0.0; |
1605 |
< |
rotMat[2][1] = 0.0; |
1606 |
< |
rotMat[2][2] = 1.0; |
1607 |
< |
|
1608 |
< |
dAtom->setA( rotMat ); |
1604 |
> |
void SimSetup::setupZConstraint(SimInfo& theInfo) |
1605 |
> |
{ |
1606 |
> |
int nZConstraints; |
1607 |
> |
ZconStamp** zconStamp; |
1608 |
> |
|
1609 |
> |
if(globals->haveZconstraintTime()){ |
1610 |
> |
|
1611 |
> |
//add sample time of z-constraint into SimInfo's property list |
1612 |
> |
DoubleData* zconsTimeProp = new DoubleData(); |
1613 |
> |
zconsTimeProp->setID(ZCONSTIME_ID); |
1614 |
> |
zconsTimeProp->setData(globals->getZconsTime()); |
1615 |
> |
theInfo.addProperty(zconsTimeProp); |
1616 |
|
} |
1617 |
+ |
else{ |
1618 |
+ |
sprintf( painCave.errMsg, |
1619 |
+ |
"ZConstraint error: If you use an ZConstraint\n" |
1620 |
+ |
" , you must set sample time.\n"); |
1621 |
+ |
painCave.isFatal = 1; |
1622 |
+ |
simError(); |
1623 |
+ |
} |
1624 |
|
|
1625 |
< |
current_atom_ndx++; |
1626 |
< |
} |
1625 |
> |
// |
1626 |
> |
nZConstraints = globals->getNzConstraints(); |
1627 |
> |
zconStamp = globals->getZconStamp(); |
1628 |
> |
ZConsParaItem tempParaItem; |
1629 |
|
|
1630 |
< |
current_mol++; |
1631 |
< |
current_comp_mol++; |
1630 |
> |
ZConsParaData* zconsParaData = new ZConsParaData(); |
1631 |
> |
zconsParaData->setID(ZCONSPARADATA_ID); |
1632 |
> |
|
1633 |
> |
for(int i = 0; i < nZConstraints; i++){ |
1634 |
> |
tempParaItem.havingZPos = zconStamp[i]->haveZpos(); |
1635 |
> |
tempParaItem.zPos = zconStamp[i]->getZpos(); |
1636 |
> |
tempParaItem.zconsIndex = zconStamp[i]->getMolIndex(); |
1637 |
> |
tempParaItem.kRatio = zconStamp[i]->getKratio(); |
1638 |
|
|
1639 |
< |
if( current_comp_mol >= components_nmol[current_comp] ){ |
1639 |
> |
zconsParaData->addItem(tempParaItem); |
1640 |
> |
} |
1641 |
|
|
1642 |
< |
current_comp_mol = 0; |
1643 |
< |
current_comp++; |
1644 |
< |
} |
1642 |
> |
//sort the parameters by index of molecules |
1643 |
> |
zconsParaData->sortByIndex(); |
1644 |
> |
|
1645 |
> |
//push data into siminfo, therefore, we can retrieve later |
1646 |
> |
theInfo.addProperty(zconsParaData); |
1647 |
> |
|
1648 |
> |
//push zconsTol into siminfo, if user does not specify |
1649 |
> |
//value for zconsTol, a default value will be used |
1650 |
> |
DoubleData* zconsTol = new DoubleData(); |
1651 |
> |
zconsTol->setID(ZCONSTOL_ID); |
1652 |
> |
if(globals->haveZconsTol()){ |
1653 |
> |
zconsTol->setData(globals->getZconsTol()); |
1654 |
> |
} |
1655 |
> |
else{ |
1656 |
> |
double defaultZConsTol = 1E-6; |
1657 |
> |
sprintf( painCave.errMsg, |
1658 |
> |
"ZConstraint Waring: Tolerance for z-constraint methodl is not specified\n" |
1659 |
> |
" , default value %f is used.\n", defaultZConsTol); |
1660 |
> |
painCave.isFatal = 0; |
1661 |
> |
simError(); |
1662 |
> |
|
1663 |
> |
zconsTol->setData(defaultZConsTol); |
1664 |
> |
} |
1665 |
> |
theInfo.addProperty(zconsTol); |
1666 |
> |
|
1667 |
> |
//Determine the name of ouput file and add it into SimInfo's property list |
1668 |
> |
//Be careful, do not use inFileName, since it is a pointer which |
1669 |
> |
//point to a string at master node, and slave nodes do not contain that string |
1670 |
> |
|
1671 |
> |
string zconsOutput(theInfo.finalName); |
1672 |
> |
|
1673 |
> |
zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz"; |
1674 |
> |
|
1675 |
> |
StringData* zconsFilename = new StringData(); |
1676 |
> |
zconsFilename->setID(ZCONSFILENAME_ID); |
1677 |
> |
zconsFilename->setData(zconsOutput); |
1678 |
> |
|
1679 |
> |
theInfo.addProperty(zconsFilename); |
1680 |
|
} |