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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 490 by gezelter, Fri Apr 11 15:16:59 2003 UTC vs.
Revision 558 by mmeineke, Thu Jun 19 19:21:23 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 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;
69 –  ExtendedSystem* the_extendedsystem;
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 82 | Line 97 | void SimSetup::createSim( void ){
97    n_components = the_globals->getNComponents();
98    strcpy( force_field, the_globals->getForceField() );
99  
100 <  // get the ensemble and set up an extended system if we need it:
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() );
87 –  if( !strcasecmp( ensemble, "NPT" ) ) {
88 –    the_extendedsystem = new ExtendedSystem( simnfo );
89 –    the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
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 –    }
112  
113 <    if (the_globals->haveTauThermostat())
114 <      the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
115 <    else if (the_globals->haveQmass())
116 <      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 {
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",
# Line 148 | Line 121 | void SimSetup::createSim( void ){
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 <  if( !strcmp( force_field, "TraPPE_Ex" ) ){
189 <    the_ff = new TraPPE_ExFF();
190 <    usesDipoles = 1;
191 <  }
192 <  else if( !strcasecmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
193 <  else{
188 >  switch( ffCase ){
189 >
190 >  case FF_DUFF:
191 >    the_ff = new DUFF();
192 >    usesDipoles = 1;
193 >    break;
194 >
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",
166 <             force_field );
201 >             "SimSetup Error. Unrecognized force field in case statement.\n");
202      painCave.isFatal = 1;
203      simError();
204    }
# Line 173 | Line 208 | void SimSetup::createSim( void ){
208    MPIcheckPoint();
209   #endif // is_mpi
210  
176 –  
177 –
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 298 | Line 331 | void SimSetup::createSim( void ){
331    simnfo->n_torsions = tot_torsions;
332    simnfo->n_SRI = tot_SRI;
333    simnfo->n_mol = tot_nmol;
334 +  
335    simnfo->molMembershipArray = new int[tot_atoms];
336  
337   #ifdef IS_MPI
# Line 347 | Line 381 | void SimSetup::createSim( void ){
381    }
382    local_SRI = local_bonds + local_bends + local_torsions;
383    
350 –  if (worldRank != 0) {
351 –    for (i =0; i < tot_atoms; i++){
352 –      std::cerr << "i = " << i << " molMembershipArray[i] = " << simnfo->molMembershipArray[i] << "\n";
353 –    }
354 –  }
355 –
384    simnfo->n_atoms = mpiSim->getMyNlocal();  
385    
386    if( local_atoms != simnfo->n_atoms ){
# Line 739 | 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  
772 < //   new AllLong( simnfo );
772 >  switch( ensembleCase ){
773  
774 +  case NVE_ENS:
775 +    new NVE( simnfo, the_ff );
776 +    break;
777  
778 <  if( !strcmp( force_field, "TraPPE_Ex" ) ){
779 <    new Symplectic(simnfo, the_ff, the_extendedsystem);
780 <  }
781 <  else if( !strcmp( force_field, "LJ" ) ){
782 <    new Verlet( *simnfo, the_ff, the_extendedsystem );
752 <  }
753 <  else {
754 <    std::cerr << "I'm a bug.\n";
755 <    fprintf( stderr, "Ima bug. stderr %s\n", force_field);
778 >  default:
779 >    sprintf( painCave.errMsg,
780 >             "SimSetup Error. Unrecognized ensemble in case statement.\n");
781 >    painCave.isFatal = 1;
782 >    simError();
783    }
784 +
785 +
786   #ifdef IS_MPI
787    mpiSim->mpiRefresh();
788   #endif

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