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, |