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mmeineke |
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#include <cstdlib> |
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#include <iostream> |
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#include <cmath> |
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#include "SimSetup.hpp" |
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#include "parse_me.h" |
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#include "LRI.hpp" |
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#include "Integrator.hpp" |
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mmeineke |
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#include "simError.h" |
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mmeineke |
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|
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chuckv |
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#ifdef IS_MPI |
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chuckv |
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#include "mpiBASS.h" |
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chuckv |
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#include "mpiSimulation.hpp" |
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chuckv |
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#include "bassDiag.hpp" |
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#endif |
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mmeineke |
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SimSetup::SimSetup(){ |
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stamps = new MakeStamps(); |
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globals = new Globals(); |
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mmeineke |
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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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mmeineke |
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#endif // IS_MPI |
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mmeineke |
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} |
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SimSetup::~SimSetup(){ |
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delete stamps; |
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delete globals; |
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} |
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void SimSetup::parseFile( char* fileName ){ |
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chuckv |
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#ifdef IS_MPI |
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mmeineke |
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if( worldRank == 0 ){ |
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#endif // is_mpi |
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inFileName = fileName; |
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set_interface_stamps( stamps, globals ); |
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#ifdef IS_MPI |
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mpiEventInit(); |
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chuckv |
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#endif |
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mmeineke |
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|
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yacc_BASS( fileName ); |
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chuckv |
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#ifdef IS_MPI |
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mmeineke |
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throwMPIEvent(NULL); |
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} |
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mmeineke |
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else receiveParse(); |
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chuckv |
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#endif |
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mmeineke |
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} |
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chuckv |
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#ifdef IS_MPI |
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chuckv |
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void SimSetup::receiveParse(void){ |
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set_interface_stamps( stamps, globals ); |
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mpiEventInit(); |
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mmeineke |
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MPIcheckPoint(); |
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chuckv |
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mpiEventLoop(); |
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} |
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chuckv |
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chuckv |
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void SimSetup::testMe(void){ |
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bassDiag* dumpMe = new bassDiag(globals,stamps); |
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dumpMe->dumpStamps(); |
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delete dumpMe; |
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} |
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chuckv |
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#endif |
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mmeineke |
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mmeineke |
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void SimSetup::createSim( void ){ |
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MakeStamps *the_stamps; |
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Globals* the_globals; |
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mmeineke |
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int i, j; |
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mmeineke |
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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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// 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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// get the ones we know are there, yet still may need some work. |
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n_components = the_globals->getNComponents(); |
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strcpy( force_field, the_globals->getForceField() ); |
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strcpy( ensemble, the_globals->getEnsemble() ); |
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chuckv |
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mmeineke |
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if( !strcmp( force_field, "TraPPE" ) ) the_ff = new TraPPEFF(); |
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else if( !strcmp( force_field, "DipoleTest" ) ) the_ff = new DipoleTestFF(); |
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else if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF(); |
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chuckv |
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else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF(); |
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mmeineke |
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else{ |
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mmeineke |
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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; |
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simError(); |
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mmeineke |
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} |
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mmeineke |
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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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mmeineke |
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// get the components and calculate the tot_nMol and indvidual n_mol |
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the_components = the_globals->getComponents(); |
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components_nmol = new int[n_components]; |
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comp_stamps = new MoleculeStamp*[n_components]; |
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chuckv |
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mmeineke |
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if( !the_globals->haveNMol() ){ |
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chuckv |
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// we don't have the total number of molecules, so we assume it is |
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mmeineke |
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// given in each component |
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tot_nmol = 0; |
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for( i=0; i<n_components; i++ ){ |
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chuckv |
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mmeineke |
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if( !the_components[i]->haveNMol() ){ |
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// we have a problem |
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mmeineke |
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sprintf( painCave.errMsg, |
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"SimSetup Error. No global NMol or component NMol" |
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" given. Cannot calculate the number of atoms.\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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mmeineke |
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} |
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tot_nmol += the_components[i]->getNMol(); |
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components_nmol[i] = the_components[i]->getNMol(); |
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} |
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} |
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else{ |
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mmeineke |
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sprintf( painCave.errMsg, |
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"SimSetup error.\n" |
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"\tSorry, the ability to specify total" |
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" nMols and then give molfractions in the components\n" |
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"\tis not currently supported." |
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" Please give nMol in the components.\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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// tot_nmol = the_globals->getNMol(); |
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// //we have the total number of molecules, now we check for molfractions |
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// for( i=0; i<n_components; i++ ){ |
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// if( !the_components[i]->haveMolFraction() ){ |
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// if( !the_components[i]->haveNMol() ){ |
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// //we have a problem |
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// std::cerr << "SimSetup error. Neither molFraction nor " |
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// << " nMol was given in component |
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} |
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chuckv |
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mmeineke |
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "Have the number of components" ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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chuckv |
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|
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mmeineke |
10 |
// make an array of molecule stamps that match the components used. |
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mmeineke |
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// also extract the used stamps out into a separate linked list |
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mmeineke |
10 |
|
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mmeineke |
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simnfo->nComponents = n_components; |
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simnfo->componentsNmol = components_nmol; |
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simnfo->compStamps = comp_stamps; |
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simnfo->headStamp = new LinkedMolStamp(); |
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char* id; |
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LinkedMolStamp* headStamp = simnfo->headStamp; |
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LinkedMolStamp* currentStamp = NULL; |
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mmeineke |
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for( i=0; i<n_components; i++ ){ |
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mmeineke |
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id = the_components[i]->getType(); |
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comp_stamps[i] = NULL; |
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// check to make sure the component isn't already in the list |
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comp_stamps[i] = headStamp->match( id ); |
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if( comp_stamps[i] == NULL ){ |
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// extract the component from the list; |
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currentStamp = the_stamps->extractMolStamp( id ); |
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if( currentStamp == NULL ){ |
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sprintf( painCave.errMsg, |
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"SimSetup error: Component \"%s\" was not found in the " |
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chuckv |
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"list of declared molecules\n", |
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mmeineke |
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id ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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headStamp->add( currentStamp ); |
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comp_stamps[i] = headStamp->match( id ); |
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} |
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mmeineke |
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} |
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mmeineke |
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "Component stamps successfully extracted\n" ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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mmeineke |
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chuckv |
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mmeineke |
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mmeineke |
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// caclulate the number of atoms, bonds, bends and torsions |
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tot_atoms = 0; |
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tot_bonds = 0; |
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tot_bends = 0; |
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tot_torsions = 0; |
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for( i=0; i<n_components; i++ ){ |
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mmeineke |
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tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms(); |
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tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds(); |
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tot_bends += components_nmol[i] * comp_stamps[i]->getNBends(); |
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mmeineke |
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tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions(); |
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} |
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chuckv |
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mmeineke |
10 |
tot_SRI = tot_bonds + tot_bends + tot_torsions; |
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chuckv |
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mmeineke |
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simnfo->n_atoms = tot_atoms; |
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simnfo->n_bonds = tot_bonds; |
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simnfo->n_bends = tot_bends; |
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simnfo->n_torsions = tot_torsions; |
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simnfo->n_SRI = tot_SRI; |
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chuckv |
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simnfo->n_mol = tot_nmol; |
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mmeineke |
10 |
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chuckv |
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#ifdef IS_MPI |
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chuckv |
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// divide the molecules among processors here. |
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chuckv |
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chuckv |
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mpiSim = new mpiSimulation( simnfo ); |
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chuckv |
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chuckv |
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chuckv |
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|
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chuckv |
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globalIndex = mpiSim->divideLabor(); |
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chuckv |
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chuckv |
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chuckv |
257 |
|
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mmeineke |
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// set up the local variables |
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mmeineke |
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int localMol, allMol; |
250 |
mmeineke |
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int local_atoms, local_bonds, local_bends, local_torsions, local_SRI; |
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mmeineke |
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allMol = 0; |
253 |
mmeineke |
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localMol = 0; |
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local_atoms = 0; |
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local_bonds = 0; |
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local_bends = 0; |
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local_torsions = 0; |
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for( i=0; i<n_components; i++ ){ |
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260 |
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for( j=0; j<components_nmol[i]; j++ ){ |
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mmeineke |
205 |
if( mpiSim->getMyMolStart() <= allMol && |
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allMol <= mpiSim->getMyMolEnd() ){ |
264 |
mmeineke |
202 |
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local_atoms += comp_stamps[i]->getNAtoms(); |
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local_bonds += comp_stamps[i]->getNBonds(); |
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local_bends += comp_stamps[i]->getNBends(); |
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local_torsions += comp_stamps[i]->getNTorsions(); |
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localMol++; |
270 |
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} |
271 |
mmeineke |
205 |
allMol++; |
272 |
mmeineke |
202 |
} |
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} |
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mmeineke |
205 |
local_SRI = local_bonds + local_bends + local_torsions; |
275 |
mmeineke |
202 |
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simnfo->n_atoms = mpiSim->getMyNlocal(); |
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mmeineke |
205 |
if( local_atoms != simnfo->n_atoms ){ |
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sprintf( painCave.errMsg, |
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"SimSetup error: mpiSim's localAtom (%d) and SimSetup's" |
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" localAtom (%d) are note equal.\n", |
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simnfo->n_atoms, |
284 |
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local_atoms ); |
285 |
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painCave.isFatal = 1; |
286 |
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simError(); |
287 |
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} |
288 |
mmeineke |
202 |
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289 |
mmeineke |
205 |
simnfo->n_bonds = local_bonds; |
290 |
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simnfo->n_bends = local_bends; |
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simnfo->n_torsions = local_torsions; |
292 |
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simnfo->n_SRI = local_SRI; |
293 |
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simnfo->n_mol = localMol; |
294 |
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strcpy( checkPointMsg, "Passed nlocal consistency check." ); |
296 |
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MPIcheckPoint(); |
297 |
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298 |
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chuckv |
195 |
#endif // is_mpi |
300 |
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301 |
chuckv |
194 |
|
302 |
mmeineke |
10 |
// create the atom and short range interaction arrays |
303 |
chuckv |
124 |
|
304 |
chuckv |
195 |
Atom::createArrays(simnfo->n_atoms); |
305 |
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the_atoms = new Atom*[simnfo->n_atoms]; |
306 |
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the_molecules = new Molecule[simnfo->n_mol]; |
307 |
chuckv |
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308 |
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309 |
chuckv |
195 |
if( simnfo->n_SRI ){ |
310 |
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the_sris = new SRI*[simnfo->n_SRI]; |
311 |
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the_excludes = new ex_pair[simnfo->n_SRI]; |
312 |
mmeineke |
10 |
} |
313 |
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314 |
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// set the arrays into the SimInfo object |
315 |
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simnfo->atoms = the_atoms; |
317 |
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simnfo->sr_interactions = the_sris; |
318 |
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simnfo->n_exclude = tot_SRI; |
319 |
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simnfo->excludes = the_excludes; |
320 |
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chuckv |
124 |
|
322 |
mmeineke |
10 |
// get some of the tricky things that may still be in the globals |
323 |
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324 |
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if( simnfo->n_dipoles ){ |
325 |
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326 |
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if( !the_globals->haveRRF() ){ |
327 |
mmeineke |
189 |
sprintf( painCave.errMsg, |
328 |
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"SimSetup Error, system has dipoles, but no rRF was set.\n"); |
329 |
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painCave.isFatal = 1; |
330 |
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simError(); |
331 |
mmeineke |
10 |
} |
332 |
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if( !the_globals->haveDielectric() ){ |
333 |
mmeineke |
189 |
sprintf( painCave.errMsg, |
334 |
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"SimSetup Error, system has dipoles, but no" |
335 |
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" dielectric was set.\n" ); |
336 |
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painCave.isFatal = 1; |
337 |
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simError(); |
338 |
mmeineke |
10 |
} |
339 |
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340 |
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simnfo->rRF = the_globals->getRRF(); |
341 |
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simnfo->dielectric = the_globals->getDielectric(); |
342 |
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} |
343 |
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344 |
mmeineke |
189 |
#ifdef IS_MPI |
345 |
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strcpy( checkPointMsg, "rRf and dielectric check out" ); |
346 |
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MPIcheckPoint(); |
347 |
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#endif // is_mpi |
348 |
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349 |
mmeineke |
10 |
if( the_globals->haveBox() ){ |
350 |
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simnfo->box_x = the_globals->getBox(); |
351 |
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simnfo->box_y = the_globals->getBox(); |
352 |
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simnfo->box_z = the_globals->getBox(); |
353 |
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} |
354 |
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else if( the_globals->haveDensity() ){ |
355 |
chuckv |
124 |
|
356 |
mmeineke |
10 |
double vol; |
357 |
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vol = (double)tot_nmol / the_globals->getDensity(); |
358 |
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simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) ); |
359 |
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simnfo->box_y = simnfo->box_x; |
360 |
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simnfo->box_z = simnfo->box_x; |
361 |
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} |
362 |
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else{ |
363 |
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if( !the_globals->haveBoxX() ){ |
364 |
mmeineke |
189 |
sprintf( painCave.errMsg, |
365 |
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"SimSetup error, no periodic BoxX size given.\n" ); |
366 |
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painCave.isFatal = 1; |
367 |
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simError(); |
368 |
mmeineke |
10 |
} |
369 |
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simnfo->box_x = the_globals->getBoxX(); |
370 |
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371 |
|
|
if( !the_globals->haveBoxY() ){ |
372 |
mmeineke |
189 |
sprintf( painCave.errMsg, |
373 |
|
|
"SimSetup error, no periodic BoxY size given.\n" ); |
374 |
|
|
painCave.isFatal = 1; |
375 |
|
|
simError(); |
376 |
mmeineke |
10 |
} |
377 |
|
|
simnfo->box_y = the_globals->getBoxY(); |
378 |
|
|
|
379 |
|
|
if( !the_globals->haveBoxZ() ){ |
380 |
mmeineke |
189 |
sprintf( painCave.errMsg, |
381 |
|
|
"SimSetup error, no periodic BoxZ size given.\n" ); |
382 |
|
|
painCave.isFatal = 1; |
383 |
|
|
simError(); |
384 |
mmeineke |
10 |
} |
385 |
|
|
simnfo->box_z = the_globals->getBoxZ(); |
386 |
|
|
} |
387 |
|
|
|
388 |
mmeineke |
189 |
#ifdef IS_MPI |
389 |
|
|
strcpy( checkPointMsg, "Box size set up" ); |
390 |
|
|
MPIcheckPoint(); |
391 |
|
|
#endif // is_mpi |
392 |
chuckv |
124 |
|
393 |
mmeineke |
189 |
|
394 |
chuckv |
248 |
// initialize the arrays |
395 |
mmeineke |
189 |
|
396 |
chuckv |
248 |
the_ff->setSimInfo( simnfo ); |
397 |
|
|
|
398 |
|
|
makeAtoms(); |
399 |
chuckv |
261 |
// |
400 |
chuckv |
248 |
if( tot_bonds ){ |
401 |
|
|
makeBonds(); |
402 |
|
|
} |
403 |
|
|
|
404 |
|
|
if( tot_bends ){ |
405 |
|
|
makeBends(); |
406 |
|
|
} |
407 |
|
|
|
408 |
|
|
if( tot_torsions ){ |
409 |
|
|
makeTorsions(); |
410 |
|
|
} |
411 |
|
|
|
412 |
|
|
|
413 |
|
|
|
414 |
|
|
|
415 |
|
|
|
416 |
|
|
|
417 |
chuckv |
206 |
if( the_globals->haveInitialConfig() ){ |
418 |
|
|
|
419 |
|
|
InitializeFromFile* fileInit; |
420 |
|
|
#ifdef IS_MPI // is_mpi |
421 |
|
|
if( worldRank == 0 ){ |
422 |
|
|
#endif //is_mpi |
423 |
|
|
fileInit = new InitializeFromFile( the_globals->getInitialConfig() ); |
424 |
|
|
#ifdef IS_MPI |
425 |
|
|
}else fileInit = new InitializeFromFile( NULL ); |
426 |
|
|
#endif |
427 |
|
|
fileInit->read_xyz( simnfo ); // default velocities on |
428 |
chuckv |
124 |
|
429 |
chuckv |
206 |
delete fileInit; |
430 |
|
|
} |
431 |
|
|
else{ |
432 |
chuckv |
124 |
|
433 |
chuckv |
195 |
#ifdef IS_MPI |
434 |
|
|
|
435 |
|
|
// no init from bass |
436 |
|
|
|
437 |
|
|
sprintf( painCave.errMsg, |
438 |
|
|
"Cannot intialize a parallel simulation without an initial configuration file.\n" ); |
439 |
|
|
painCave.isFatal; |
440 |
|
|
simError(); |
441 |
|
|
|
442 |
|
|
#else |
443 |
|
|
|
444 |
mmeineke |
189 |
initFromBass(); |
445 |
chuckv |
195 |
|
446 |
chuckv |
206 |
|
447 |
|
|
#endif |
448 |
|
|
} |
449 |
|
|
|
450 |
mmeineke |
189 |
#ifdef IS_MPI |
451 |
chuckv |
195 |
strcpy( checkPointMsg, "Successfully read in the initial configuration" ); |
452 |
mmeineke |
189 |
MPIcheckPoint(); |
453 |
|
|
#endif // is_mpi |
454 |
mmeineke |
10 |
|
455 |
|
|
|
456 |
mmeineke |
189 |
|
457 |
|
|
|
458 |
|
|
|
459 |
chuckv |
206 |
|
460 |
mmeineke |
189 |
|
461 |
mmeineke |
184 |
#ifdef IS_MPI |
462 |
mmeineke |
189 |
if( worldRank == 0 ){ |
463 |
mmeineke |
184 |
#endif // is_mpi |
464 |
mmeineke |
189 |
|
465 |
|
|
if( the_globals->haveFinalConfig() ){ |
466 |
|
|
strcpy( simnfo->finalName, the_globals->getFinalConfig() ); |
467 |
|
|
} |
468 |
|
|
else{ |
469 |
|
|
strcpy( simnfo->finalName, inFileName ); |
470 |
|
|
char* endTest; |
471 |
|
|
int nameLength = strlen( simnfo->finalName ); |
472 |
|
|
endTest = &(simnfo->finalName[nameLength - 5]); |
473 |
|
|
if( !strcmp( endTest, ".bass" ) ){ |
474 |
|
|
strcpy( endTest, ".eor" ); |
475 |
mmeineke |
184 |
} |
476 |
mmeineke |
189 |
else if( !strcmp( endTest, ".BASS" ) ){ |
477 |
|
|
strcpy( endTest, ".eor" ); |
478 |
|
|
} |
479 |
mmeineke |
184 |
else{ |
480 |
mmeineke |
189 |
endTest = &(simnfo->finalName[nameLength - 4]); |
481 |
|
|
if( !strcmp( endTest, ".bss" ) ){ |
482 |
mmeineke |
184 |
strcpy( endTest, ".eor" ); |
483 |
|
|
} |
484 |
mmeineke |
189 |
else if( !strcmp( endTest, ".mdl" ) ){ |
485 |
mmeineke |
184 |
strcpy( endTest, ".eor" ); |
486 |
|
|
} |
487 |
|
|
else{ |
488 |
mmeineke |
189 |
strcat( simnfo->finalName, ".eor" ); |
489 |
mmeineke |
184 |
} |
490 |
|
|
} |
491 |
mmeineke |
189 |
} |
492 |
|
|
|
493 |
|
|
// make the sample and status out names |
494 |
|
|
|
495 |
|
|
strcpy( simnfo->sampleName, inFileName ); |
496 |
|
|
char* endTest; |
497 |
|
|
int nameLength = strlen( simnfo->sampleName ); |
498 |
|
|
endTest = &(simnfo->sampleName[nameLength - 5]); |
499 |
|
|
if( !strcmp( endTest, ".bass" ) ){ |
500 |
|
|
strcpy( endTest, ".dump" ); |
501 |
|
|
} |
502 |
|
|
else if( !strcmp( endTest, ".BASS" ) ){ |
503 |
|
|
strcpy( endTest, ".dump" ); |
504 |
|
|
} |
505 |
|
|
else{ |
506 |
|
|
endTest = &(simnfo->sampleName[nameLength - 4]); |
507 |
|
|
if( !strcmp( endTest, ".bss" ) ){ |
508 |
mmeineke |
184 |
strcpy( endTest, ".dump" ); |
509 |
|
|
} |
510 |
mmeineke |
189 |
else if( !strcmp( endTest, ".mdl" ) ){ |
511 |
mmeineke |
184 |
strcpy( endTest, ".dump" ); |
512 |
|
|
} |
513 |
|
|
else{ |
514 |
mmeineke |
189 |
strcat( simnfo->sampleName, ".dump" ); |
515 |
mmeineke |
184 |
} |
516 |
mmeineke |
189 |
} |
517 |
|
|
|
518 |
|
|
strcpy( simnfo->statusName, inFileName ); |
519 |
|
|
nameLength = strlen( simnfo->statusName ); |
520 |
|
|
endTest = &(simnfo->statusName[nameLength - 5]); |
521 |
|
|
if( !strcmp( endTest, ".bass" ) ){ |
522 |
|
|
strcpy( endTest, ".stat" ); |
523 |
|
|
} |
524 |
|
|
else if( !strcmp( endTest, ".BASS" ) ){ |
525 |
|
|
strcpy( endTest, ".stat" ); |
526 |
|
|
} |
527 |
|
|
else{ |
528 |
|
|
endTest = &(simnfo->statusName[nameLength - 4]); |
529 |
|
|
if( !strcmp( endTest, ".bss" ) ){ |
530 |
mmeineke |
184 |
strcpy( endTest, ".stat" ); |
531 |
|
|
} |
532 |
mmeineke |
189 |
else if( !strcmp( endTest, ".mdl" ) ){ |
533 |
mmeineke |
184 |
strcpy( endTest, ".stat" ); |
534 |
|
|
} |
535 |
|
|
else{ |
536 |
mmeineke |
189 |
strcat( simnfo->statusName, ".stat" ); |
537 |
mmeineke |
184 |
} |
538 |
mmeineke |
189 |
} |
539 |
|
|
|
540 |
mmeineke |
184 |
#ifdef IS_MPI |
541 |
mmeineke |
189 |
} |
542 |
mmeineke |
184 |
#endif // is_mpi |
543 |
mmeineke |
189 |
|
544 |
mmeineke |
10 |
// set the status, sample, and themal kick times |
545 |
mmeineke |
189 |
|
546 |
mmeineke |
10 |
if( the_globals->haveSampleTime() ){ |
547 |
chuckv |
124 |
simnfo->sampleTime = the_globals->getSampleTime(); |
548 |
mmeineke |
10 |
simnfo->statusTime = simnfo->sampleTime; |
549 |
|
|
simnfo->thermalTime = simnfo->sampleTime; |
550 |
|
|
} |
551 |
|
|
else{ |
552 |
chuckv |
124 |
simnfo->sampleTime = the_globals->getRunTime(); |
553 |
mmeineke |
10 |
simnfo->statusTime = simnfo->sampleTime; |
554 |
|
|
simnfo->thermalTime = simnfo->sampleTime; |
555 |
|
|
} |
556 |
|
|
|
557 |
|
|
if( the_globals->haveStatusTime() ){ |
558 |
|
|
simnfo->statusTime = the_globals->getStatusTime(); |
559 |
|
|
} |
560 |
|
|
|
561 |
|
|
if( the_globals->haveThermalTime() ){ |
562 |
|
|
simnfo->thermalTime = the_globals->getThermalTime(); |
563 |
|
|
} |
564 |
|
|
|
565 |
|
|
// check for the temperature set flag |
566 |
|
|
|
567 |
|
|
if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet(); |
568 |
chuckv |
124 |
|
569 |
|
|
|
570 |
chuckv |
248 |
// // make the longe range forces and the integrator |
571 |
chuckv |
124 |
|
572 |
chuckv |
248 |
// new AllLong( simnfo ); |
573 |
chuckv |
124 |
|
574 |
chuckv |
249 |
if( !strcmp( force_field, "TraPPE" ) ) new Verlet( *simnfo, the_ff ); |
575 |
mmeineke |
10 |
if( !strcmp( force_field, "DipoleTest" ) ) new Symplectic( simnfo ); |
576 |
|
|
if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo ); |
577 |
chuckv |
248 |
if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff ); |
578 |
|
|
|
579 |
mmeineke |
10 |
} |
580 |
|
|
|
581 |
|
|
void SimSetup::makeAtoms( void ){ |
582 |
chuckv |
124 |
|
583 |
mmeineke |
10 |
int i, j, k, index; |
584 |
|
|
double ux, uy, uz, uSqr, u; |
585 |
|
|
AtomStamp* current_atom; |
586 |
|
|
DirectionalAtom* dAtom; |
587 |
mmeineke |
205 |
int molIndex, molStart, molEnd, nMemb, lMolIndex; |
588 |
mmeineke |
10 |
|
589 |
mmeineke |
205 |
lMolIndex = 0; |
590 |
mmeineke |
117 |
molIndex = 0; |
591 |
mmeineke |
10 |
index = 0; |
592 |
|
|
for( i=0; i<n_components; i++ ){ |
593 |
chuckv |
124 |
|
594 |
mmeineke |
10 |
for( j=0; j<components_nmol[i]; j++ ){ |
595 |
chuckv |
124 |
|
596 |
mmeineke |
205 |
#ifdef IS_MPI |
597 |
chuckv |
215 |
if( mpiSim->getMyMolStart() <= molIndex && |
598 |
|
|
molIndex <= mpiSim->getMyMolEnd() ){ |
599 |
mmeineke |
205 |
#endif // is_mpi |
600 |
chuckv |
124 |
|
601 |
mmeineke |
205 |
molStart = index; |
602 |
|
|
nMemb = comp_stamps[i]->getNAtoms(); |
603 |
|
|
for( k=0; k<comp_stamps[i]->getNAtoms(); k++ ){ |
604 |
|
|
|
605 |
|
|
current_atom = comp_stamps[i]->getAtom( k ); |
606 |
|
|
if( current_atom->haveOrientation() ){ |
607 |
|
|
|
608 |
|
|
dAtom = new DirectionalAtom(index); |
609 |
|
|
simnfo->n_oriented++; |
610 |
|
|
the_atoms[index] = dAtom; |
611 |
|
|
|
612 |
|
|
ux = current_atom->getOrntX(); |
613 |
|
|
uy = current_atom->getOrntY(); |
614 |
|
|
uz = current_atom->getOrntZ(); |
615 |
|
|
|
616 |
|
|
uSqr = (ux * ux) + (uy * uy) + (uz * uz); |
617 |
|
|
|
618 |
|
|
u = sqrt( uSqr ); |
619 |
|
|
ux = ux / u; |
620 |
|
|
uy = uy / u; |
621 |
|
|
uz = uz / u; |
622 |
|
|
|
623 |
|
|
dAtom->setSUx( ux ); |
624 |
|
|
dAtom->setSUy( uy ); |
625 |
|
|
dAtom->setSUz( uz ); |
626 |
|
|
} |
627 |
|
|
else{ |
628 |
|
|
the_atoms[index] = new GeneralAtom(index); |
629 |
|
|
} |
630 |
|
|
the_atoms[index]->setType( current_atom->getType() ); |
631 |
|
|
the_atoms[index]->setIndex( index ); |
632 |
|
|
|
633 |
|
|
// increment the index and repeat; |
634 |
|
|
index++; |
635 |
mmeineke |
10 |
} |
636 |
mmeineke |
205 |
|
637 |
|
|
molEnd = index -1; |
638 |
|
|
the_molecules[lMolIndex].setNMembers( nMemb ); |
639 |
|
|
the_molecules[lMolIndex].setStartAtom( molStart ); |
640 |
|
|
the_molecules[lMolIndex].setEndAtom( molEnd ); |
641 |
|
|
the_molecules[lMolIndex].setStampID( i ); |
642 |
|
|
lMolIndex++; |
643 |
chuckv |
124 |
|
644 |
mmeineke |
205 |
#ifdef IS_MPI |
645 |
mmeineke |
10 |
} |
646 |
mmeineke |
205 |
#endif //is_mpi |
647 |
|
|
|
648 |
mmeineke |
117 |
molIndex++; |
649 |
mmeineke |
10 |
} |
650 |
|
|
} |
651 |
chuckv |
124 |
|
652 |
chuckv |
253 |
#ifdef IS_MPI |
653 |
|
|
for( i=0; i<mpiSim->getMyNlocal(); i++ ) the_atoms[i]->setGlobalIndex( globalIndex[i] ); |
654 |
|
|
|
655 |
|
|
delete[] globalIndex; |
656 |
chuckv |
254 |
|
657 |
|
|
mpiSim->mpiRefresh(); |
658 |
|
|
#endif //IS_MPI |
659 |
chuckv |
253 |
|
660 |
mmeineke |
10 |
the_ff->initializeAtoms(); |
661 |
|
|
} |
662 |
|
|
|
663 |
|
|
void SimSetup::makeBonds( void ){ |
664 |
|
|
|
665 |
mmeineke |
205 |
int i, j, k, index, offset, molIndex; |
666 |
mmeineke |
10 |
bond_pair* the_bonds; |
667 |
|
|
BondStamp* current_bond; |
668 |
|
|
|
669 |
|
|
the_bonds = new bond_pair[tot_bonds]; |
670 |
|
|
index = 0; |
671 |
|
|
offset = 0; |
672 |
chuckv |
249 |
molIndex = 0; |
673 |
chuckv |
215 |
|
674 |
mmeineke |
10 |
for( i=0; i<n_components; i++ ){ |
675 |
chuckv |
124 |
|
676 |
mmeineke |
10 |
for( j=0; j<components_nmol[i]; j++ ){ |
677 |
chuckv |
124 |
|
678 |
mmeineke |
205 |
#ifdef IS_MPI |
679 |
chuckv |
215 |
if( mpiSim->getMyMolStart() <= molIndex && |
680 |
|
|
molIndex <= mpiSim->getMyMolEnd() ){ |
681 |
mmeineke |
205 |
#endif // is_mpi |
682 |
|
|
|
683 |
|
|
for( k=0; k<comp_stamps[i]->getNBonds(); k++ ){ |
684 |
|
|
|
685 |
|
|
current_bond = comp_stamps[i]->getBond( k ); |
686 |
|
|
the_bonds[index].a = current_bond->getA() + offset; |
687 |
|
|
the_bonds[index].b = current_bond->getB() + offset; |
688 |
|
|
|
689 |
|
|
the_excludes[index].i = the_bonds[index].a; |
690 |
|
|
the_excludes[index].j = the_bonds[index].b; |
691 |
|
|
|
692 |
|
|
// increment the index and repeat; |
693 |
|
|
index++; |
694 |
|
|
} |
695 |
|
|
offset += comp_stamps[i]->getNAtoms(); |
696 |
|
|
|
697 |
|
|
#ifdef IS_MPI |
698 |
mmeineke |
10 |
} |
699 |
chuckv |
254 |
#endif //is_mpi |
700 |
mmeineke |
205 |
|
701 |
|
|
molIndex++; |
702 |
|
|
} |
703 |
mmeineke |
10 |
} |
704 |
chuckv |
124 |
|
705 |
mmeineke |
10 |
the_ff->initializeBonds( the_bonds ); |
706 |
|
|
} |
707 |
|
|
|
708 |
|
|
void SimSetup::makeBends( void ){ |
709 |
|
|
|
710 |
mmeineke |
205 |
int i, j, k, index, offset, molIndex; |
711 |
mmeineke |
10 |
bend_set* the_bends; |
712 |
|
|
BendStamp* current_bend; |
713 |
|
|
|
714 |
|
|
the_bends = new bend_set[tot_bends]; |
715 |
|
|
index = 0; |
716 |
|
|
offset = 0; |
717 |
mmeineke |
205 |
molIndex = 0; |
718 |
mmeineke |
10 |
for( i=0; i<n_components; i++ ){ |
719 |
chuckv |
124 |
|
720 |
mmeineke |
10 |
for( j=0; j<components_nmol[i]; j++ ){ |
721 |
chuckv |
124 |
|
722 |
mmeineke |
205 |
#ifdef IS_MPI |
723 |
chuckv |
215 |
if( mpiSim->getMyMolStart() <= molIndex && |
724 |
|
|
molIndex <= mpiSim->getMyMolEnd() ){ |
725 |
mmeineke |
205 |
#endif // is_mpi |
726 |
chuckv |
124 |
|
727 |
mmeineke |
205 |
for( k=0; k<comp_stamps[i]->getNBends(); k++ ){ |
728 |
|
|
|
729 |
|
|
current_bend = comp_stamps[i]->getBend( k ); |
730 |
|
|
the_bends[index].a = current_bend->getA() + offset; |
731 |
|
|
the_bends[index].b = current_bend->getB() + offset; |
732 |
|
|
the_bends[index].c = current_bend->getC() + offset; |
733 |
|
|
|
734 |
|
|
the_excludes[index + tot_bonds].i = the_bends[index].a; |
735 |
|
|
the_excludes[index + tot_bonds].j = the_bends[index].c; |
736 |
|
|
|
737 |
|
|
// increment the index and repeat; |
738 |
|
|
index++; |
739 |
|
|
} |
740 |
|
|
offset += comp_stamps[i]->getNAtoms(); |
741 |
|
|
|
742 |
|
|
#ifdef IS_MPI |
743 |
|
|
} |
744 |
|
|
#endif //is_mpi |
745 |
mmeineke |
10 |
|
746 |
mmeineke |
205 |
molIndex++; |
747 |
mmeineke |
10 |
} |
748 |
|
|
} |
749 |
chuckv |
124 |
|
750 |
mmeineke |
10 |
the_ff->initializeBends( the_bends ); |
751 |
|
|
} |
752 |
|
|
|
753 |
|
|
void SimSetup::makeTorsions( void ){ |
754 |
|
|
|
755 |
mmeineke |
205 |
int i, j, k, index, offset, molIndex; |
756 |
mmeineke |
10 |
torsion_set* the_torsions; |
757 |
|
|
TorsionStamp* current_torsion; |
758 |
|
|
|
759 |
|
|
the_torsions = new torsion_set[tot_torsions]; |
760 |
|
|
index = 0; |
761 |
|
|
offset = 0; |
762 |
mmeineke |
205 |
molIndex = 0; |
763 |
mmeineke |
10 |
for( i=0; i<n_components; i++ ){ |
764 |
chuckv |
124 |
|
765 |
mmeineke |
10 |
for( j=0; j<components_nmol[i]; j++ ){ |
766 |
chuckv |
124 |
|
767 |
mmeineke |
205 |
#ifdef IS_MPI |
768 |
chuckv |
215 |
if( mpiSim->getMyMolStart() <= molIndex && |
769 |
|
|
molIndex <= mpiSim->getMyMolEnd() ){ |
770 |
mmeineke |
205 |
#endif // is_mpi |
771 |
|
|
|
772 |
mmeineke |
10 |
for( k=0; k<comp_stamps[i]->getNTorsions(); k++ ){ |
773 |
chuckv |
124 |
|
774 |
mmeineke |
10 |
current_torsion = comp_stamps[i]->getTorsion( k ); |
775 |
|
|
the_torsions[index].a = current_torsion->getA() + offset; |
776 |
|
|
the_torsions[index].b = current_torsion->getB() + offset; |
777 |
|
|
the_torsions[index].c = current_torsion->getC() + offset; |
778 |
|
|
the_torsions[index].d = current_torsion->getD() + offset; |
779 |
|
|
|
780 |
|
|
the_excludes[index + tot_bonds + tot_bends].i = the_torsions[index].a; |
781 |
|
|
the_excludes[index + tot_bonds + tot_bends].j = the_torsions[index].d; |
782 |
|
|
|
783 |
|
|
// increment the index and repeat; |
784 |
|
|
index++; |
785 |
|
|
} |
786 |
|
|
offset += comp_stamps[i]->getNAtoms(); |
787 |
mmeineke |
205 |
|
788 |
|
|
#ifdef IS_MPI |
789 |
|
|
} |
790 |
|
|
#endif //is_mpi |
791 |
|
|
|
792 |
|
|
molIndex++; |
793 |
mmeineke |
10 |
} |
794 |
|
|
} |
795 |
chuckv |
124 |
|
796 |
mmeineke |
10 |
the_ff->initializeTorsions( the_torsions ); |
797 |
|
|
} |
798 |
|
|
|
799 |
|
|
void SimSetup::initFromBass( void ){ |
800 |
|
|
|
801 |
|
|
int i, j, k; |
802 |
|
|
int n_cells; |
803 |
|
|
double cellx, celly, cellz; |
804 |
|
|
double temp1, temp2, temp3; |
805 |
|
|
int n_per_extra; |
806 |
|
|
int n_extra; |
807 |
|
|
int have_extra, done; |
808 |
|
|
|
809 |
|
|
temp1 = (double)tot_nmol / 4.0; |
810 |
|
|
temp2 = pow( temp1, ( 1.0 / 3.0 ) ); |
811 |
|
|
temp3 = ceil( temp2 ); |
812 |
|
|
|
813 |
|
|
have_extra =0; |
814 |
|
|
if( temp2 < temp3 ){ // we have a non-complete lattice |
815 |
|
|
have_extra =1; |
816 |
|
|
|
817 |
|
|
n_cells = (int)temp3 - 1; |
818 |
|
|
cellx = simnfo->box_x / temp3; |
819 |
|
|
celly = simnfo->box_y / temp3; |
820 |
|
|
cellz = simnfo->box_z / temp3; |
821 |
|
|
n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells ); |
822 |
|
|
temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) ); |
823 |
|
|
n_per_extra = (int)ceil( temp1 ); |
824 |
|
|
|
825 |
|
|
if( n_per_extra > 4){ |
826 |
mmeineke |
189 |
sprintf( painCave.errMsg, |
827 |
|
|
"SimSetup error. There has been an error in constructing" |
828 |
|
|
" the non-complete lattice.\n" ); |
829 |
|
|
painCave.isFatal = 1; |
830 |
|
|
simError(); |
831 |
mmeineke |
10 |
} |
832 |
|
|
} |
833 |
|
|
else{ |
834 |
|
|
n_cells = (int)temp3; |
835 |
|
|
cellx = simnfo->box_x / temp3; |
836 |
|
|
celly = simnfo->box_y / temp3; |
837 |
|
|
cellz = simnfo->box_z / temp3; |
838 |
|
|
} |
839 |
chuckv |
124 |
|
840 |
mmeineke |
10 |
current_mol = 0; |
841 |
|
|
current_comp_mol = 0; |
842 |
|
|
current_comp = 0; |
843 |
|
|
current_atom_ndx = 0; |
844 |
chuckv |
124 |
|
845 |
mmeineke |
10 |
for( i=0; i < n_cells ; i++ ){ |
846 |
|
|
for( j=0; j < n_cells; j++ ){ |
847 |
|
|
for( k=0; k < n_cells; k++ ){ |
848 |
chuckv |
124 |
|
849 |
mmeineke |
10 |
makeElement( i * cellx, |
850 |
|
|
j * celly, |
851 |
|
|
k * cellz ); |
852 |
chuckv |
124 |
|
853 |
mmeineke |
10 |
makeElement( i * cellx + 0.5 * cellx, |
854 |
|
|
j * celly + 0.5 * celly, |
855 |
|
|
k * cellz ); |
856 |
chuckv |
124 |
|
857 |
mmeineke |
10 |
makeElement( i * cellx, |
858 |
|
|
j * celly + 0.5 * celly, |
859 |
|
|
k * cellz + 0.5 * cellz ); |
860 |
chuckv |
124 |
|
861 |
mmeineke |
10 |
makeElement( i * cellx + 0.5 * cellx, |
862 |
|
|
j * celly, |
863 |
|
|
k * cellz + 0.5 * cellz ); |
864 |
|
|
} |
865 |
|
|
} |
866 |
|
|
} |
867 |
|
|
|
868 |
|
|
if( have_extra ){ |
869 |
|
|
done = 0; |
870 |
chuckv |
124 |
|
871 |
mmeineke |
10 |
int start_ndx; |
872 |
|
|
for( i=0; i < (n_cells+1) && !done; i++ ){ |
873 |
|
|
for( j=0; j < (n_cells+1) && !done; j++ ){ |
874 |
chuckv |
124 |
|
875 |
mmeineke |
10 |
if( i < n_cells ){ |
876 |
chuckv |
124 |
|
877 |
mmeineke |
10 |
if( j < n_cells ){ |
878 |
|
|
start_ndx = n_cells; |
879 |
|
|
} |
880 |
|
|
else start_ndx = 0; |
881 |
|
|
} |
882 |
|
|
else start_ndx = 0; |
883 |
chuckv |
124 |
|
884 |
mmeineke |
10 |
for( k=start_ndx; k < (n_cells+1) && !done; k++ ){ |
885 |
chuckv |
124 |
|
886 |
mmeineke |
10 |
makeElement( i * cellx, |
887 |
|
|
j * celly, |
888 |
|
|
k * cellz ); |
889 |
|
|
done = ( current_mol >= tot_nmol ); |
890 |
chuckv |
124 |
|
891 |
mmeineke |
10 |
if( !done && n_per_extra > 1 ){ |
892 |
|
|
makeElement( i * cellx + 0.5 * cellx, |
893 |
|
|
j * celly + 0.5 * celly, |
894 |
|
|
k * cellz ); |
895 |
|
|
done = ( current_mol >= tot_nmol ); |
896 |
|
|
} |
897 |
chuckv |
124 |
|
898 |
mmeineke |
10 |
if( !done && n_per_extra > 2){ |
899 |
|
|
makeElement( i * cellx, |
900 |
|
|
j * celly + 0.5 * celly, |
901 |
|
|
k * cellz + 0.5 * cellz ); |
902 |
|
|
done = ( current_mol >= tot_nmol ); |
903 |
|
|
} |
904 |
chuckv |
124 |
|
905 |
mmeineke |
10 |
if( !done && n_per_extra > 3){ |
906 |
|
|
makeElement( i * cellx + 0.5 * cellx, |
907 |
|
|
j * celly, |
908 |
|
|
k * cellz + 0.5 * cellz ); |
909 |
|
|
done = ( current_mol >= tot_nmol ); |
910 |
|
|
} |
911 |
|
|
} |
912 |
|
|
} |
913 |
|
|
} |
914 |
|
|
} |
915 |
chuckv |
124 |
|
916 |
|
|
|
917 |
mmeineke |
10 |
for( i=0; i<simnfo->n_atoms; i++ ){ |
918 |
|
|
simnfo->atoms[i]->set_vx( 0.0 ); |
919 |
|
|
simnfo->atoms[i]->set_vy( 0.0 ); |
920 |
|
|
simnfo->atoms[i]->set_vz( 0.0 ); |
921 |
|
|
} |
922 |
|
|
} |
923 |
|
|
|
924 |
|
|
void SimSetup::makeElement( double x, double y, double z ){ |
925 |
|
|
|
926 |
|
|
int k; |
927 |
|
|
AtomStamp* current_atom; |
928 |
|
|
DirectionalAtom* dAtom; |
929 |
|
|
double rotMat[3][3]; |
930 |
|
|
|
931 |
|
|
for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){ |
932 |
chuckv |
124 |
|
933 |
mmeineke |
10 |
current_atom = comp_stamps[current_comp]->getAtom( k ); |
934 |
|
|
if( !current_atom->havePosition() ){ |
935 |
mmeineke |
189 |
sprintf( painCave.errMsg, |
936 |
|
|
"SimSetup:initFromBass error.\n" |
937 |
|
|
"\tComponent %s, atom %s does not have a position specified.\n" |
938 |
|
|
"\tThe initialization routine is unable to give a start" |
939 |
|
|
" position.\n", |
940 |
|
|
comp_stamps[current_comp]->getID(), |
941 |
|
|
current_atom->getType() ); |
942 |
|
|
painCave.isFatal = 1; |
943 |
|
|
simError(); |
944 |
mmeineke |
10 |
} |
945 |
chuckv |
124 |
|
946 |
mmeineke |
10 |
the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() ); |
947 |
|
|
the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() ); |
948 |
|
|
the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() ); |
949 |
chuckv |
124 |
|
950 |
mmeineke |
10 |
if( the_atoms[current_atom_ndx]->isDirectional() ){ |
951 |
chuckv |
124 |
|
952 |
mmeineke |
10 |
dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx]; |
953 |
chuckv |
124 |
|
954 |
mmeineke |
10 |
rotMat[0][0] = 1.0; |
955 |
|
|
rotMat[0][1] = 0.0; |
956 |
|
|
rotMat[0][2] = 0.0; |
957 |
|
|
|
958 |
|
|
rotMat[1][0] = 0.0; |
959 |
|
|
rotMat[1][1] = 1.0; |
960 |
|
|
rotMat[1][2] = 0.0; |
961 |
|
|
|
962 |
|
|
rotMat[2][0] = 0.0; |
963 |
|
|
rotMat[2][1] = 0.0; |
964 |
|
|
rotMat[2][2] = 1.0; |
965 |
|
|
|
966 |
|
|
dAtom->setA( rotMat ); |
967 |
|
|
} |
968 |
|
|
|
969 |
|
|
current_atom_ndx++; |
970 |
|
|
} |
971 |
chuckv |
124 |
|
972 |
mmeineke |
10 |
current_mol++; |
973 |
|
|
current_comp_mol++; |
974 |
|
|
|
975 |
|
|
if( current_comp_mol >= components_nmol[current_comp] ){ |
976 |
chuckv |
124 |
|
977 |
mmeineke |
10 |
current_comp_mol = 0; |
978 |
|
|
current_comp++; |
979 |
|
|
} |
980 |
|
|
} |