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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 434 by chuckv, Fri Mar 28 19:30:59 2003 UTC vs.
Revision 557 by mmeineke, Thu Jun 19 19:11:53 2003 UTC

# Line 12 | Line 12 | SimSetup::SimSetup(){
12   #include "mpiSimulation.hpp"
13   #endif
14  
15 + // some defines for ensemble and Forcefield  cases
16 +
17 + #define NVE_ENS 0
18 + #define NVT_ENS 1
19 + #define NPT_ENS 2
20 +
21 + #define FF_DUFF 0
22 + #define FF_LJ   1
23 +
24 +
25   SimSetup::SimSetup(){
26    stamps = new MakeStamps();
27    globals = new Globals();
# Line 66 | Line 76 | void SimSetup::createSim( void ){
76  
77    MakeStamps *the_stamps;
78    Globals* the_globals;
79 <  int i, j;
79 >  int i, j, k, globalAtomIndex;
80 >  
81 >  int ensembleCase;
82 >  int ffCase;
83 >  
84 >  ensembleCase = -1;
85 >  ffCase = -1;
86  
87    // get the stamps and globals;
88    the_stamps = stamps;
# Line 80 | Line 96 | void SimSetup::createSim( void ){
96    // get the ones we know are there, yet still may need some work.
97    n_components = the_globals->getNComponents();
98    strcpy( force_field, the_globals->getForceField() );
99 +
100 +  if( !strcasecmp( force_field, "DUFF" ))    ffCase = FF_DUFF;
101 +  else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
102 +  else{
103 +    sprintf( painCave.errMsg,
104 +             "SimSetup Error. Unrecognized force field -> %s\n",
105 +             force_field );
106 +    painCave.isFatal = 1;
107 +    simError();
108 +  }
109 +
110 +  // get the ensemble:
111    strcpy( ensemble, the_globals->getEnsemble() );
112 +
113 +  if( !strcasecmp( ensemble, "NVE" ))      ffCase = NVE_ENS;
114 +  else if( !strcasecmp( ensemble, "NVT" )) ffCase = NVT_ENS;
115 +  else if( !strcasecmp( ensemble, "NPT" )) ffCase = NPT_ENS;
116 +  else{
117 +    sprintf( painCave.errMsg,
118 +             "SimSetup Warning. Unrecognized Ensemble -> %s, "
119 +             "reverting to NVE for this simulation.\n",
120 +             ensemble );
121 +    painCave.isFatal = 0;
122 +    simError();
123 +    strcpy( ensemble, "NVE" );
124 +    ensembleCase = NVE_ENS;
125 +  }  
126    strcpy( simnfo->ensemble, ensemble );
127 +
128 +
129 + //   if( !strcasecmp( ensemble, "NPT" ) ) {
130 + //     the_extendedsystem = new ExtendedSystem( simnfo );
131 + //     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
132 + //     if (the_globals->haveTargetPressure())
133 + //       the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
134 + //     else {
135 + //       sprintf( painCave.errMsg,
136 + //                "SimSetup error: If you use the constant pressure\n"
137 + //                "    ensemble, you must set targetPressure.\n"
138 + //                "    This was found in the BASS file.\n");
139 + //       painCave.isFatal = 1;
140 + //       simError();
141 + //     }
142 +
143 + //     if (the_globals->haveTauThermostat())
144 + //       the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
145 + //     else if (the_globals->haveQmass())
146 + //       the_extendedsystem->setQmass(the_globals->getQmass());
147 + //     else {
148 + //       sprintf( painCave.errMsg,
149 + //                "SimSetup error: If you use one of the constant temperature\n"
150 + //                "    ensembles, you must set either tauThermostat or qMass.\n"
151 + //                "    Neither of these was found in the BASS file.\n");
152 + //       painCave.isFatal = 1;
153 + //       simError();
154 + //     }
155 +
156 + //     if (the_globals->haveTauBarostat())
157 + //       the_extendedsystem->setTauBarostat(the_globals->getTauBarostat());
158 + //     else {
159 + //       sprintf( painCave.errMsg,
160 + //                "SimSetup error: If you use the constant pressure\n"
161 + //                "    ensemble, you must set tauBarostat.\n"
162 + //                "    This was found in the BASS file.\n");
163 + //       painCave.isFatal = 1;
164 + //       simError();
165 + //     }
166 +
167 + //   } else if ( !strcasecmp( ensemble, "NVT") ) {
168 + //     the_extendedsystem = new ExtendedSystem( simnfo );
169 + //     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
170 +
171 + //     if (the_globals->haveTauThermostat())
172 + //       the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
173 + //     else if (the_globals->haveQmass())
174 + //       the_extendedsystem->setQmass(the_globals->getQmass());
175 + //     else {
176 + //       sprintf( painCave.errMsg,
177 + //                "SimSetup error: If you use one of the constant temperature\n"
178 + //                "    ensembles, you must set either tauThermostat or qMass.\n"
179 + //                "    Neither of these was found in the BASS file.\n");
180 + //       painCave.isFatal = 1;
181 + //       simError();
182 + //     }
183  
184    strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
185    simnfo->usePBC = the_globals->getPBC();
186            
187 +  int usesDipoles = 0;
188 +  switch( ffCase ){
189  
190 +  case FF_DUFF:
191 +    the_ff = new DUFF();
192 +    usesDipoles = 1;
193 +    break;
194  
195 <  if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF();
196 <  else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
197 <  else{
195 >  case FF_LJ:
196 >    the_ff = LJFF();
197 >    break;
198 >
199 >  default:
200      sprintf( painCave.errMsg,
201 <             "SimSetup Error. Unrecognized force field -> %s\n",
96 <             force_field );
201 >             "SimSetup Error. Unrecognized force field in case statement.\n");
202      painCave.isFatal = 1;
203      simError();
204    }
# Line 103 | Line 208 | void SimSetup::createSim( void ){
208    MPIcheckPoint();
209   #endif // is_mpi
210  
106 –  
107 –
211    // get the components and calculate the tot_nMol and indvidual n_mol
212    the_components = the_globals->getComponents();
213    components_nmol = new int[n_components];
# Line 228 | Line 331 | void SimSetup::createSim( void ){
331    simnfo->n_torsions = tot_torsions;
332    simnfo->n_SRI = tot_SRI;
333    simnfo->n_mol = tot_nmol;
231 –
334    
335 +  simnfo->molMembershipArray = new int[tot_atoms];
336 +
337   #ifdef IS_MPI
338  
339    // divide the molecules among processors here.
340    
341    mpiSim = new mpiSimulation( simnfo );
342    
239 –  
240 –
343    globalIndex = mpiSim->divideLabor();
344  
345    // set up the local variables
# Line 254 | Line 356 | void SimSetup::createSim( void ){
356    local_bonds = 0;
357    local_bends = 0;
358    local_torsions = 0;
359 +  globalAtomIndex = 0;
360 +
361 +
362    for( i=0; i<n_components; i++ ){
363  
364      for( j=0; j<components_nmol[i]; j++ ){
365        
366 <      if( mol2proc[j] == worldRank ){
366 >      if( mol2proc[allMol] == worldRank ){
367          
368          local_atoms +=    comp_stamps[i]->getNAtoms();
369          local_bonds +=    comp_stamps[i]->getNBonds();
# Line 266 | Line 371 | void SimSetup::createSim( void ){
371          local_torsions += comp_stamps[i]->getNTorsions();
372          localMol++;
373        }      
374 <      allMol++;
374 >      for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
375 >        simnfo->molMembershipArray[globalAtomIndex] = allMol;
376 >        globalAtomIndex++;
377 >      }
378 >
379 >      allMol++;      
380      }
381    }
382    local_SRI = local_bonds + local_bends + local_torsions;
383    
274 –
384    simnfo->n_atoms = mpiSim->getMyNlocal();  
385    
386    if( local_atoms != simnfo->n_atoms ){
# Line 314 | Line 423 | void SimSetup::createSim( void ){
423      
424      if(mol2proc[i] == worldRank ){
425        the_molecules[molIndex].setStampID( molCompType[i] );
426 +      the_molecules[molIndex].setMyIndex( molIndex );
427 +      the_molecules[molIndex].setGlobalIndex( i );
428        molIndex++;
429      }
430    }
# Line 321 | Line 432 | void SimSetup::createSim( void ){
432   #else // is_mpi
433    
434    molIndex = 0;
435 +  globalAtomIndex = 0;
436    for(i=0; i<n_components; i++){
437      for(j=0; j<components_nmol[i]; j++ ){
438        the_molecules[molIndex].setStampID( i );
439 +      the_molecules[molIndex].setMyIndex( molIndex );
440 +      the_molecules[molIndex].setGlobalIndex( molIndex );
441 +      for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
442 +        simnfo->molMembershipArray[globalAtomIndex] = molIndex;
443 +        globalAtomIndex++;
444 +      }
445        molIndex++;
446      }
447    }
# Line 334 | Line 452 | void SimSetup::createSim( void ){
452  
453    if( simnfo->n_SRI ){
454      
337 –    std::cerr << "n_SRI = " << simnfo->n_SRI << "\n";
338 –    
455      Exclude::createArray(simnfo->n_SRI);
456      the_excludes = new Exclude*[simnfo->n_SRI];
457      for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
458      simnfo->globalExcludes = new int;
459 <    simnfo->n_exclude = tot_SRI;
459 >    simnfo->n_exclude = simnfo->n_SRI;
460    }
461    else{
462      
# Line 460 | Line 576 | void SimSetup::createSim( void ){
576      }
577      simnfo->dielectric = the_globals->getDielectric();  
578    } else {
579 <    if (simnfo->n_dipoles) {
579 >    if (usesDipoles) {
580        
581        if( !the_globals->haveECR() ){
582          sprintf( painCave.errMsg,
583 <                 "SimSetup Warning: using default value of 1/2 the smallest"
583 >                 "SimSetup Warning: using default value of 1/2 the smallest "
584                   "box length for the electrostaticCutoffRadius.\n"
585                   "I hope you have a very fast processor!\n");
586          painCave.isFatal = 0;
# Line 480 | Line 596 | void SimSetup::createSim( void ){
596        
597        if( !the_globals->haveEST() ){
598          sprintf( painCave.errMsg,
599 <                 "SimSetup Warning: using default value of 5% of the"
599 >                 "SimSetup Warning: using default value of 5%% of the "
600                   "electrostaticCutoffRadius for the "
601                   "electrostaticSkinThickness\n"
602                   );
# Line 651 | Line 767 | void SimSetup::createSim( void ){
767    if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
768  
769  
770 < //   // make the longe range forces and the integrator
770 >  // make the integrator
771  
656 – //   new AllLong( simnfo );
772  
773 <  if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff );
774 <  if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff );
773 >  if( !strcmp( ensemble, "TraPPE_Ex" ) ){
774 >    new Symplectic(simnfo, the_ff, the_extendedsystem);
775 >  }
776 >  else if( !strcmp( force_field, "LJ" ) ){
777 >    new Verlet( *simnfo, the_ff, the_extendedsystem );
778 >  }
779  
780   #ifdef IS_MPI
781    mpiSim->mpiRefresh();
# Line 783 | Line 902 | void SimSetup::makeMolecules( void ){
902        theBonds[j].a = currentBond->getA() + atomOffset;
903        theBonds[j].b = currentBond->getB() + atomOffset;
904  
905 <      exI = theBonds[i].a;
906 <      exJ = theBonds[i].b;
905 >      exI = theBonds[j].a;
906 >      exJ = theBonds[j].b;
907  
908        // exclude_I must always be the smaller of the pair
909        if( exI > exJ ){
# Line 800 | Line 919 | void SimSetup::makeMolecules( void ){
919        
920        the_excludes[j+excludeOffset]->setPair( exI, exJ );
921   #else  // isn't MPI
922 +
923        the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
924   #endif  //is_mpi
925      }
# Line 931 | Line 1051 | void SimSetup::makeMolecules( void ){
1051  
1052  
1053      the_molecules[i].initialize( info );
1054 +
1055 +
1056      atomOffset += info.nAtoms;
1057      delete[] theBonds;
1058      delete[] theBends;

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