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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 474 by gezelter, Mon Apr 7 21:42:19 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());
91 <    the_extendedsystem->setQmass(the_globals->getQmass());
92 <    the_extendedsystem->setTauRelax(the_globals->getTauRelax());
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 <    the_extendedsystem->setQmass(the_globals->getQmass());    
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,

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