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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 466 by gezelter, Mon Apr 7 14:30:36 2003 UTC vs.
Revision 481 by gezelter, Tue Apr 8 21:35:49 2003 UTC

# Line 87 | Line 87 | void SimSetup::createSim( void ){
87    if( !strcasecmp( ensemble, "NPT" ) ) {
88      the_extendedsystem = new ExtendedSystem( simnfo );
89      the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
90 <    the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
90 >    if (the_globals->haveTargetPressure())
91 >      the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
92 >    else {
93 >      sprintf( painCave.errMsg,
94 >               "SimSetup error: If you use the constant pressure\n"
95 >               "    ensemble, you must set targetPressure.\n"
96 >               "    This was found in the BASS file.\n");
97 >      painCave.isFatal = 1;
98 >      simError();
99 >    }
100 >
101 >    if (the_globals->haveTauThermostat())
102 >      the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
103 >    else if (the_globals->haveQmass())
104 >      the_extendedsystem->setQmass(the_globals->getQmass());
105 >    else {
106 >      sprintf( painCave.errMsg,
107 >               "SimSetup error: If you use one of the constant temperature\n"
108 >               "    ensembles, you must set either tauThermostat or qMass.\n"
109 >               "    Neither of these was found in the BASS file.\n");
110 >      painCave.isFatal = 1;
111 >      simError();
112 >    }
113 >
114 >    if (the_globals->haveTauBarostat())
115 >      the_extendedsystem->setTauBarostat(the_globals->getTauBarostat());
116 >    else {
117 >      sprintf( painCave.errMsg,
118 >               "SimSetup error: If you use the constant pressure\n"
119 >               "    ensemble, you must set tauBarostat.\n"
120 >               "    This was found in the BASS file.\n");
121 >      painCave.isFatal = 1;
122 >      simError();
123 >    }
124 >
125    } else if ( !strcasecmp( ensemble, "NVT") ) {
126      the_extendedsystem = new ExtendedSystem( simnfo );
127      the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
128 +
129 +    if (the_globals->haveTauThermostat())
130 +      the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
131 +    else if (the_globals->haveQmass())
132 +      the_extendedsystem->setQmass(the_globals->getQmass());
133 +    else {
134 +      sprintf( painCave.errMsg,
135 +               "SimSetup error: If you use one of the constant temperature\n"
136 +               "    ensembles, you must set either tauThermostat or qMass.\n"
137 +               "    Neither of these was found in the BASS file.\n");
138 +      painCave.isFatal = 1;
139 +      simError();
140 +    }
141 +
142    } else if ( !strcasecmp( ensemble, "NVE") ) {
143    } else {
144      sprintf( painCave.errMsg,
# Line 106 | Line 154 | void SimSetup::createSim( void ){
154    strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
155    simnfo->usePBC = the_globals->getPBC();
156            
157 <  if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF();
157 >  int usesDipoles = 0;
158 >  if( !strcmp( force_field, "TraPPE_Ex" ) ){
159 >    the_ff = new TraPPE_ExFF();
160 >    usesDipoles = 1;
161 >  }
162    else if( !strcasecmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
163    else{
164      sprintf( painCave.errMsg,
# Line 478 | Line 530 | void SimSetup::createSim( void ){
530      }
531      simnfo->dielectric = the_globals->getDielectric();  
532    } else {
533 <    if (simnfo->n_dipoles) {
533 >    if (usesDipoles) {
534        
535        if( !the_globals->haveECR() ){
536          sprintf( painCave.errMsg,
537 <                 "SimSetup Warning: using default value of 1/2 the smallest"
537 >                 "SimSetup Warning: using default value of 1/2 the smallest "
538                   "box length for the electrostaticCutoffRadius.\n"
539                   "I hope you have a very fast processor!\n");
540          painCave.isFatal = 0;
# Line 498 | Line 550 | void SimSetup::createSim( void ){
550        
551        if( !the_globals->haveEST() ){
552          sprintf( painCave.errMsg,
553 <                 "SimSetup Warning: using default value of 5% of the"
553 >                 "SimSetup Warning: using default value of 5%% of the "
554                   "electrostaticCutoffRadius for the "
555                   "electrostaticSkinThickness\n"
556                   );
# Line 673 | Line 725 | void SimSetup::createSim( void ){
725  
726   //   new AllLong( simnfo );
727  
676 –  if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic(simnfo,
677 –                                                           the_ff,
678 –                                                           the_extendedsystem);
679 –  if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo,
680 –                                                 the_ff,
681 –                                                 the_extendedsystem );
728  
729 +  if( !strcmp( force_field, "TraPPE_Ex" ) ){
730 +    new Symplectic(simnfo, the_ff, the_extendedsystem);
731 +    std::cerr << "called new Symplecic\n";
732 +    fprintf( stderr, "called new Symplectic. stderr\n" );
733 +  }
734 +  else if( !strcmp( force_field, "LJ" ) ){
735 +    new Verlet( *simnfo, the_ff, the_extendedsystem );
736 +    std::cerr << "called new Verlet\n";
737 +    fprintf( stderr, "called new Verlet. stderr\n" );
738 +  }
739 +  else {
740 +    std::cerr << "I'm a bug.\n";
741 +    fprintf( stderr, "Ima bug. stderr %s\n", force_field);
742 +  }
743   #ifdef IS_MPI
744    mpiSim->mpiRefresh();
745   #endif

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