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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 427 by mmeineke, Thu Mar 27 20:48:37 2003 UTC vs.
Revision 582 by mmeineke, Wed Jul 9 15:33:46 2003 UTC

# Line 12 | Line 12
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 NPTi_ENS 2
20 + #define NPTf_ENS 3
21 +
22 +
23 + #define FF_DUFF 0
24 + #define FF_LJ   1
25 +
26 +
27   SimSetup::SimSetup(){
28    stamps = new MakeStamps();
29    globals = new Globals();
# Line 66 | Line 78 | void SimSetup::createSim( void ){
78  
79    MakeStamps *the_stamps;
80    Globals* the_globals;
81 <  int i, j;
81 >  int i, j, k, globalAtomIndex;
82 >  
83 >  int ensembleCase;
84 >  int ffCase;
85 >  
86 >  ensembleCase = -1;
87 >  ffCase = -1;
88  
89    // get the stamps and globals;
90    the_stamps = stamps;
# Line 80 | Line 98 | void SimSetup::createSim( void ){
98    // get the ones we know are there, yet still may need some work.
99    n_components = the_globals->getNComponents();
100    strcpy( force_field, the_globals->getForceField() );
101 +
102 +  if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
103 +  else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
104 +  else{
105 +    sprintf( painCave.errMsg,
106 +             "SimSetup Error. Unrecognized force field -> %s\n",
107 +             force_field );
108 +    painCave.isFatal = 1;
109 +    simError();
110 +  }
111 +
112 +  // get the ensemble:
113    strcpy( ensemble, the_globals->getEnsemble() );
114 +
115 +  if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
116 +  else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
117 +  else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") )
118 +    ensembleCase = NPTi_ENS;
119 +  else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
120 +  else{
121 +    sprintf( painCave.errMsg,
122 +             "SimSetup Warning. Unrecognized Ensemble -> %s, "
123 +             "reverting to NVE for this simulation.\n",
124 +             ensemble );
125 +    painCave.isFatal = 0;
126 +    simError();
127 +    strcpy( ensemble, "NVE" );
128 +    ensembleCase = NVE_ENS;
129 +  }  
130    strcpy( simnfo->ensemble, ensemble );
131 +
132 +
133 + //   if( !strcasecmp( ensemble, "NPT" ) ) {
134 + //     the_extendedsystem = new ExtendedSystem( simnfo );
135 + //     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
136 + //     if (the_globals->haveTargetPressure())
137 + //       the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
138 + //     else {
139 + //       sprintf( painCave.errMsg,
140 + //                "SimSetup error: If you use the constant pressure\n"
141 + //                "    ensemble, you must set targetPressure.\n"
142 + //                "    This was found in the BASS file.\n");
143 + //       painCave.isFatal = 1;
144 + //       simError();
145 + //     }
146 +
147 + //     if (the_globals->haveTauThermostat())
148 + //       the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
149 + //     else if (the_globals->haveQmass())
150 + //       the_extendedsystem->setQmass(the_globals->getQmass());
151 + //     else {
152 + //       sprintf( painCave.errMsg,
153 + //                "SimSetup error: If you use one of the constant temperature\n"
154 + //                "    ensembles, you must set either tauThermostat or qMass.\n"
155 + //                "    Neither of these was found in the BASS file.\n");
156 + //       painCave.isFatal = 1;
157 + //       simError();
158 + //     }
159  
160 + //     if (the_globals->haveTauBarostat())
161 + //       the_extendedsystem->setTauBarostat(the_globals->getTauBarostat());
162 + //     else {
163 + //       sprintf( painCave.errMsg,
164 + //                "SimSetup error: If you use the constant pressure\n"
165 + //                "    ensemble, you must set tauBarostat.\n"
166 + //                "    This was found in the BASS file.\n");
167 + //       painCave.isFatal = 1;
168 + //       simError();
169 + //     }
170 +
171 + //   } else if ( !strcasecmp( ensemble, "NVT") ) {
172 + //     the_extendedsystem = new ExtendedSystem( simnfo );
173 + //     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
174 +
175 + //     if (the_globals->haveTauThermostat())
176 + //       the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
177 + //     else if (the_globals->haveQmass())
178 + //       the_extendedsystem->setQmass(the_globals->getQmass());
179 + //     else {
180 + //       sprintf( painCave.errMsg,
181 + //                "SimSetup error: If you use one of the constant temperature\n"
182 + //                "    ensembles, you must set either tauThermostat or qMass.\n"
183 + //                "    Neither of these was found in the BASS file.\n");
184 + //       painCave.isFatal = 1;
185 + //       simError();
186 + //     }
187 +
188    strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
189    simnfo->usePBC = the_globals->getPBC();
190            
191 +  int usesDipoles = 0;
192 +  switch( ffCase ){
193  
194 +  case FF_DUFF:
195 +    the_ff = new DUFF();
196 +    usesDipoles = 1;
197 +    break;
198  
199 <  if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF();
200 <  else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
201 <  else{
199 >  case FF_LJ:
200 >    the_ff = new LJFF();
201 >    break;
202 >
203 >  default:
204      sprintf( painCave.errMsg,
205 <             "SimSetup Error. Unrecognized force field -> %s\n",
96 <             force_field );
205 >             "SimSetup Error. Unrecognized force field in case statement.\n");
206      painCave.isFatal = 1;
207      simError();
208    }
# Line 103 | Line 212 | void SimSetup::createSim( void ){
212    MPIcheckPoint();
213   #endif // is_mpi
214  
106 –  
107 –
215    // get the components and calculate the tot_nMol and indvidual n_mol
216    the_components = the_globals->getComponents();
217    components_nmol = new int[n_components];
# Line 228 | Line 335 | void SimSetup::createSim( void ){
335    simnfo->n_torsions = tot_torsions;
336    simnfo->n_SRI = tot_SRI;
337    simnfo->n_mol = tot_nmol;
231 –
338    
339 +  simnfo->molMembershipArray = new int[tot_atoms];
340 +
341   #ifdef IS_MPI
342  
343    // divide the molecules among processors here.
344    
345    mpiSim = new mpiSimulation( simnfo );
346    
239 –  
240 –
347    globalIndex = mpiSim->divideLabor();
348  
243 –
244 –
349    // set up the local variables
350    
351    int localMol, allMol;
# Line 256 | Line 360 | void SimSetup::createSim( void ){
360    local_bonds = 0;
361    local_bends = 0;
362    local_torsions = 0;
363 +  globalAtomIndex = 0;
364 +
365 +
366    for( i=0; i<n_components; i++ ){
367  
368      for( j=0; j<components_nmol[i]; j++ ){
369        
370 <      if( mol2proc[j] == worldRank ){
370 >      if( mol2proc[allMol] == worldRank ){
371          
372          local_atoms +=    comp_stamps[i]->getNAtoms();
373          local_bonds +=    comp_stamps[i]->getNBonds();
# Line 268 | Line 375 | void SimSetup::createSim( void ){
375          local_torsions += comp_stamps[i]->getNTorsions();
376          localMol++;
377        }      
378 <      allMol++;
378 >      for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
379 >        simnfo->molMembershipArray[globalAtomIndex] = allMol;
380 >        globalAtomIndex++;
381 >      }
382 >
383 >      allMol++;      
384      }
385    }
386    local_SRI = local_bonds + local_bends + local_torsions;
387    
276 –
388    simnfo->n_atoms = mpiSim->getMyNlocal();  
389    
390    if( local_atoms != simnfo->n_atoms ){
# Line 316 | Line 427 | void SimSetup::createSim( void ){
427      
428      if(mol2proc[i] == worldRank ){
429        the_molecules[molIndex].setStampID( molCompType[i] );
430 +      the_molecules[molIndex].setMyIndex( molIndex );
431 +      the_molecules[molIndex].setGlobalIndex( i );
432        molIndex++;
433      }
434    }
# Line 323 | Line 436 | void SimSetup::createSim( void ){
436   #else // is_mpi
437    
438    molIndex = 0;
439 +  globalAtomIndex = 0;
440    for(i=0; i<n_components; i++){
441      for(j=0; j<components_nmol[i]; j++ ){
442        the_molecules[molIndex].setStampID( i );
443 +      the_molecules[molIndex].setMyIndex( molIndex );
444 +      the_molecules[molIndex].setGlobalIndex( molIndex );
445 +      for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
446 +        simnfo->molMembershipArray[globalAtomIndex] = molIndex;
447 +        globalAtomIndex++;
448 +      }
449        molIndex++;
450      }
451    }
# Line 335 | Line 455 | void SimSetup::createSim( void ){
455  
456  
457    if( simnfo->n_SRI ){
458 +    
459      Exclude::createArray(simnfo->n_SRI);
460      the_excludes = new Exclude*[simnfo->n_SRI];
461 +    for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
462      simnfo->globalExcludes = new int;
463 <    simnfo->n_exclude = tot_SRI;
463 >    simnfo->n_exclude = simnfo->n_SRI;
464    }
465    else{
466      
# Line 354 | Line 476 | void SimSetup::createSim( void ){
476    // set the arrays into the SimInfo object
477  
478    simnfo->atoms = the_atoms;
479 +  simnfo->molecules = the_molecules;
480    simnfo->nGlobalExcludes = 0;
481    simnfo->excludes = the_excludes;
482  
483  
484    // get some of the tricky things that may still be in the globals
485  
486 <  
486 >  double boxVector[3];
487    if( the_globals->haveBox() ){
488 <    simnfo->box_x = the_globals->getBox();
489 <    simnfo->box_y = the_globals->getBox();
490 <    simnfo->box_z = the_globals->getBox();
488 >    boxVector[0] = the_globals->getBox();
489 >    boxVector[1] = the_globals->getBox();
490 >    boxVector[2] = the_globals->getBox();
491 >    
492 >    simnfo->setBox( boxVector );
493    }
494    else if( the_globals->haveDensity() ){
495  
496      double vol;
497      vol = (double)tot_nmol / the_globals->getDensity();
498 <    simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
499 <    simnfo->box_y = simnfo->box_x;
500 <    simnfo->box_z = simnfo->box_x;
498 >     boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
499 >     boxVector[1] = boxVector[0];
500 >     boxVector[2] = boxVector[0];
501 >
502 >    simnfo->setBox( boxVector );
503    }
504    else{
505      if( !the_globals->haveBoxX() ){
# Line 381 | Line 508 | void SimSetup::createSim( void ){
508        painCave.isFatal = 1;
509        simError();
510      }
511 <    simnfo->box_x = the_globals->getBoxX();
511 >    boxVector[0] = the_globals->getBoxX();
512  
513      if( !the_globals->haveBoxY() ){
514        sprintf( painCave.errMsg,
# Line 389 | Line 516 | void SimSetup::createSim( void ){
516        painCave.isFatal = 1;
517        simError();
518      }
519 <    simnfo->box_y = the_globals->getBoxY();
519 >    boxVector[1] = the_globals->getBoxY();
520  
521      if( !the_globals->haveBoxZ() ){
522        sprintf( painCave.errMsg,
# Line 397 | Line 524 | void SimSetup::createSim( void ){
524        painCave.isFatal = 1;
525        simError();
526      }
527 <    simnfo->box_z = the_globals->getBoxZ();
527 >    boxVector[2] = the_globals->getBoxZ();
528 >
529 >    simnfo->setBox( boxVector );
530    }
531  
532   #ifdef IS_MPI
# Line 427 | Line 556 | void SimSetup::createSim( void ){
556        painCave.isFatal = 0;
557        simError();
558        double smallest;
559 <      smallest = simnfo->box_x;
560 <      if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
561 <      if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
559 >      smallest = simnfo->boxLx;
560 >      if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy;
561 >      if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz;
562        simnfo->ecr = 0.5 * smallest;
563      } else {
564        simnfo->ecr        = the_globals->getECR();
# Line 457 | Line 586 | void SimSetup::createSim( void ){
586      }
587      simnfo->dielectric = the_globals->getDielectric();  
588    } else {
589 <    if (simnfo->n_dipoles) {
589 >    if (usesDipoles) {
590        
591        if( !the_globals->haveECR() ){
592          sprintf( painCave.errMsg,
593 <                 "SimSetup Warning: using default value of 1/2 the smallest"
593 >                 "SimSetup Warning: using default value of 1/2 the smallest "
594                   "box length for the electrostaticCutoffRadius.\n"
595                   "I hope you have a very fast processor!\n");
596          painCave.isFatal = 0;
597          simError();
598          double smallest;
599 <        smallest = simnfo->box_x;
600 <        if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
601 <        if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
599 >        smallest = simnfo->boxLx;
600 >        if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy;
601 >        if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz;
602          simnfo->ecr = 0.5 * smallest;
603        } else {
604          simnfo->ecr        = the_globals->getECR();
# Line 477 | Line 606 | void SimSetup::createSim( void ){
606        
607        if( !the_globals->haveEST() ){
608          sprintf( painCave.errMsg,
609 <                 "SimSetup Warning: using default value of 5% of the"
609 >                 "SimSetup Warning: using default value of 5%% of the "
610                   "electrostaticCutoffRadius for the "
611                   "electrostaticSkinThickness\n"
612                   );
# Line 648 | Line 777 | void SimSetup::createSim( void ){
777    if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
778  
779  
780 < //   // make the longe range forces and the integrator
781 <
782 < //   new AllLong( simnfo );
783 <
784 <  if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff );
785 <  if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff );
780 >  // make the integrator
781 >  
782 >  
783 >  NVT* myNVT = NULL;
784 >  switch( ensembleCase ){
785 >
786 >  case NVE_ENS:
787 >    new NVE( simnfo, the_ff );
788 >    break;
789 >
790 >  case NVT_ENS:
791 >    myNVT = new NVT( simnfo, the_ff );
792 >    myNVT->setTargetTemp(the_globals->getTargetTemp());
793 >
794 >    if (the_globals->haveTauThermostat())
795 >      myNVT->setTauThermostat(the_globals->getTauThermostat());
796 > //     else if (the_globals->haveQmass())
797 > //       myNVT->setQmass(the_globals->getQmass());
798 >    else {
799 >      sprintf( painCave.errMsg,
800 >               "SimSetup error: If you use the NVT\n"
801 >               "    ensemble, you must set either tauThermostat or qMass.\n"
802 >               "    Neither of these was found in the BASS file.\n");
803 >      painCave.isFatal = 1;
804 >      simError();
805 >    }
806 >    break;
807 >
808 >  default:
809 >    sprintf( painCave.errMsg,
810 >             "SimSetup Error. Unrecognized ensemble in case statement.\n");
811 >    painCave.isFatal = 1;
812 >    simError();
813 >  }
814  
815  
816 + #ifdef IS_MPI
817 +  mpiSim->mpiRefresh();
818 + #endif
819  
820    // initialize the Fortran
821 <  
821 >
822 >
823    simnfo->refreshSim();
824    
825    if( !strcmp( simnfo->mixingRule, "standard") ){
# Line 777 | Line 938 | void SimSetup::makeMolecules( void ){
938        theBonds[j].a = currentBond->getA() + atomOffset;
939        theBonds[j].b = currentBond->getB() + atomOffset;
940  
941 <      exI = theBonds[i].a;
942 <      exJ = theBonds[i].b;
941 >      exI = theBonds[j].a;
942 >      exJ = theBonds[j].b;
943  
944        // exclude_I must always be the smaller of the pair
945        if( exI > exJ ){
# Line 794 | Line 955 | void SimSetup::makeMolecules( void ){
955        
956        the_excludes[j+excludeOffset]->setPair( exI, exJ );
957   #else  // isn't MPI
958 +
959        the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
960   #endif  //is_mpi
961      }
# Line 831 | Line 993 | void SimSetup::makeMolecules( void ){
993                
994              default:
995                sprintf( painCave.errMsg,
996 <                       "SimSetup Error: ghostVectorSource was neiter a "
996 >                       "SimSetup Error: ghostVectorSource was neither a "
997                         "double nor an int.\n"
998                         "-->Bend[%d] in %s\n",
999                         j, comp_stamps[stampID]->getID() );
# Line 925 | Line 1087 | void SimSetup::makeMolecules( void ){
1087  
1088  
1089      the_molecules[i].initialize( info );
1090 +
1091 +
1092      atomOffset += info.nAtoms;
1093      delete[] theBonds;
1094      delete[] theBends;
1095      delete[] theTorsions;
1096    }
1097  
1098 + #ifdef IS_MPI
1099 +  sprintf( checkPointMsg, "all molecules initialized succesfully" );
1100 +  MPIcheckPoint();
1101 + #endif // is_mpi
1102 +
1103    // clean up the forcefield
1104    the_ff->calcRcut();
1105    the_ff->cleanMe();
1106 +
1107   }
1108  
1109   void SimSetup::initFromBass( void ){
# Line 955 | Line 1125 | void SimSetup::initFromBass( void ){
1125      have_extra =1;
1126  
1127      n_cells = (int)temp3 - 1;
1128 <    cellx = simnfo->box_x / temp3;
1129 <    celly = simnfo->box_y / temp3;
1130 <    cellz = simnfo->box_z / temp3;
1128 >    cellx = simnfo->boxLx / temp3;
1129 >    celly = simnfo->boxLy / temp3;
1130 >    cellz = simnfo->boxLz / temp3;
1131      n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1132      temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1133      n_per_extra = (int)ceil( temp1 );
# Line 972 | Line 1142 | void SimSetup::initFromBass( void ){
1142    }
1143    else{
1144      n_cells = (int)temp3;
1145 <    cellx = simnfo->box_x / temp3;
1146 <    celly = simnfo->box_y / temp3;
1147 <    cellz = simnfo->box_z / temp3;
1145 >    cellx = simnfo->boxLx / temp3;
1146 >    celly = simnfo->boxLy / temp3;
1147 >    cellz = simnfo->boxLz / temp3;
1148    }
1149  
1150    current_mol = 0;

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