| 1020 |
|
info[i].orthoTolerance = globals->getOrthoBoxTolerance(); |
| 1021 |
|
|
| 1022 |
|
// check for thermodynamic integration |
| 1023 |
< |
if (globals->getUseThermInt()) { |
| 1023 |
> |
if (globals->getUseSolidThermInt() && !globals->getUseLiquidThermInt()) { |
| 1024 |
|
if (globals->haveThermIntLambda() && globals->haveThermIntK()) { |
| 1025 |
< |
info[i].useThermInt = globals->getUseThermInt(); |
| 1025 |
> |
info[i].useSolidThermInt = globals->getUseSolidThermInt(); |
| 1026 |
|
info[i].thermIntLambda = globals->getThermIntLambda(); |
| 1027 |
|
info[i].thermIntK = globals->getThermIntK(); |
| 1028 |
|
|
| 1032 |
|
else { |
| 1033 |
|
sprintf(painCave.errMsg, |
| 1034 |
|
"SimSetup Error:\n" |
| 1035 |
< |
"\tKeyword useThermInt was set to 'true' but\n" |
| 1035 |
> |
"\tKeyword useSolidThermInt was set to 'true' but\n" |
| 1036 |
> |
"\tthermodynamicIntegrationLambda (and/or\n" |
| 1037 |
> |
"\tthermodynamicIntegrationK) was not specified.\n" |
| 1038 |
> |
"\tPlease provide a lambda value and k value in your .bass file.\n"); |
| 1039 |
> |
painCave.isFatal = 1; |
| 1040 |
> |
simError(); |
| 1041 |
> |
} |
| 1042 |
> |
} |
| 1043 |
> |
else if(globals->getUseLiquidThermInt()) { |
| 1044 |
> |
if (globals->getUseSolidThermInt()) { |
| 1045 |
> |
sprintf( painCave.errMsg, |
| 1046 |
> |
"SimSetup Warning: It appears that you have both solid and\n" |
| 1047 |
> |
"\tliquid thermodynamic integration activated in your .bass\n" |
| 1048 |
> |
"\tfile. To avoid confusion, specify only one technique in\n" |
| 1049 |
> |
"\tyour .bass file. Liquid-state thermodynamic integration\n" |
| 1050 |
> |
"\twill be assumed for the current simulation. If this is not\n" |
| 1051 |
> |
"\twhat you desire, set useSolidThermInt to 'true' and\n" |
| 1052 |
> |
"\tuseLiquidThermInt to 'false' in your .bass file.\n"); |
| 1053 |
> |
painCave.isFatal = 0; |
| 1054 |
> |
simError(); |
| 1055 |
> |
} |
| 1056 |
> |
if (globals->haveThermIntLambda() && globals->haveThermIntK()) { |
| 1057 |
> |
info[i].useLiquidThermInt = globals->getUseLiquidThermInt(); |
| 1058 |
> |
info[i].thermIntLambda = globals->getThermIntLambda(); |
| 1059 |
> |
info[i].thermIntK = globals->getThermIntK(); |
| 1060 |
> |
} |
| 1061 |
> |
else { |
| 1062 |
> |
sprintf(painCave.errMsg, |
| 1063 |
> |
"SimSetup Error:\n" |
| 1064 |
> |
"\tKeyword useLiquidThermInt was set to 'true' but\n" |
| 1065 |
|
"\tthermodynamicIntegrationLambda (and/or\n" |
| 1066 |
|
"\tthermodynamicIntegrationK) was not specified.\n" |
| 1067 |
|
"\tPlease provide a lambda value and k value in your .bass file.\n"); |
| 1072 |
|
else if(globals->haveThermIntLambda() || globals->haveThermIntK()){ |
| 1073 |
|
sprintf(painCave.errMsg, |
| 1074 |
|
"SimSetup Warning: If you want to use Thermodynamic\n" |
| 1075 |
< |
"\tIntegration, set useThermInt to 'true' in your .bass file.\n" |
| 1076 |
< |
"\tThe useThermInt keyword is 'false' by default, so your\n" |
| 1077 |
< |
"\tlambda and/or k values are being ignored.\n"); |
| 1075 |
> |
"\tIntegration, set useSolidThermInt or useLiquidThermInt to\n" |
| 1076 |
> |
"\t'true' in your .bass file. These keywords are set to\n" |
| 1077 |
> |
"\t'false' by default, so your lambda and/or k values are\n" |
| 1078 |
> |
"\tbeing ignored.\n"); |
| 1079 |
|
painCave.isFatal = 0; |
| 1080 |
|
simError(); |
| 1081 |
|
} |
