| 1003 |
|
"\tKeyword useSolidThermInt was set to 'true' but\n" |
| 1004 |
|
"\tthermodynamicIntegrationLambda (and/or\n" |
| 1005 |
|
"\tthermodynamicIntegrationK) was not specified.\n" |
| 1006 |
< |
"\tPlease provide a lambda value and k value in your .bass file.\n"); |
| 1006 |
> |
"\tPlease provide a lambda value and k value in your .md file.\n"); |
| 1007 |
|
painCave.isFatal = 1; |
| 1008 |
|
simError(); |
| 1009 |
|
} |
| 1012 |
|
if (globals->getUseSolidThermInt()) { |
| 1013 |
|
sprintf( painCave.errMsg, |
| 1014 |
|
"SimSetup Warning: It appears that you have both solid and\n" |
| 1015 |
< |
"\tliquid thermodynamic integration activated in your .bass\n" |
| 1015 |
> |
"\tliquid thermodynamic integration activated in your .md\n" |
| 1016 |
|
"\tfile. To avoid confusion, specify only one technique in\n" |
| 1017 |
< |
"\tyour .bass file. Liquid-state thermodynamic integration\n" |
| 1017 |
> |
"\tyour .md file. Liquid-state thermodynamic integration\n" |
| 1018 |
|
"\twill be assumed for the current simulation. If this is not\n" |
| 1019 |
|
"\twhat you desire, set useSolidThermInt to 'true' and\n" |
| 1020 |
< |
"\tuseLiquidThermInt to 'false' in your .bass file.\n"); |
| 1020 |
> |
"\tuseLiquidThermInt to 'false' in your .md file.\n"); |
| 1021 |
|
painCave.isFatal = 0; |
| 1022 |
|
simError(); |
| 1023 |
|
} |
| 1032 |
|
"\tKeyword useLiquidThermInt was set to 'true' but\n" |
| 1033 |
|
"\tthermodynamicIntegrationLambda (and/or\n" |
| 1034 |
|
"\tthermodynamicIntegrationK) was not specified.\n" |
| 1035 |
< |
"\tPlease provide a lambda value and k value in your .bass file.\n"); |
| 1035 |
> |
"\tPlease provide a lambda value and k value in your .md file.\n"); |
| 1036 |
|
painCave.isFatal = 1; |
| 1037 |
|
simError(); |
| 1038 |
|
} |
| 1041 |
|
sprintf(painCave.errMsg, |
| 1042 |
|
"SimSetup Warning: If you want to use Thermodynamic\n" |
| 1043 |
|
"\tIntegration, set useSolidThermInt or useLiquidThermInt to\n" |
| 1044 |
< |
"\t'true' in your .bass file. These keywords are set to\n" |
| 1044 |
> |
"\t'true' in your .md file. These keywords are set to\n" |
| 1045 |
|
"\t'false' by default, so your lambda and/or k values are\n" |
| 1046 |
|
"\tbeing ignored.\n"); |
| 1047 |
|
painCave.isFatal = 0; |
| 1305 |
|
} |
| 1306 |
|
else{ |
| 1307 |
|
|
| 1308 |
< |
// no init from bass |
| 1308 |
> |
// no init from md file |
| 1309 |
|
|
| 1310 |
|
sprintf(painCave.errMsg, |
| 1311 |
|
"Cannot intialize a simulation without an initial configuration file.\n"); |
| 1323 |
|
|
| 1324 |
|
void SimSetup::makeOutNames(void){ |
| 1325 |
|
int k; |
| 1326 |
< |
|
| 1326 |
> |
string prefix; |
| 1327 |
|
|
| 1328 |
|
for (k = 0; k < nInfo; k++){ |
| 1329 |
|
#ifdef IS_MPI |
| 1330 |
|
if (worldRank == 0){ |
| 1331 |
|
#endif // is_mpi |
| 1332 |
< |
|
| 1333 |
< |
if (globals->haveFinalConfig()){ |
| 1334 |
< |
strcpy(info[k].finalName, globals->getFinalConfig()); |
| 1335 |
< |
} |
| 1336 |
< |
else{ |
| 1337 |
< |
strcpy(info[k].finalName, inFileName); |
| 1338 |
< |
char* endTest; |
| 1339 |
< |
int nameLength = strlen(info[k].finalName); |
| 1340 |
< |
endTest = &(info[k].finalName[nameLength - 5]); |
| 1341 |
< |
if (!strcmp(endTest, ".bass")){ |
| 1342 |
< |
strcpy(endTest, ".eor"); |
| 1343 |
< |
} |
| 1344 |
< |
else if (!strcmp(endTest, ".BASS")){ |
| 1345 |
< |
strcpy(endTest, ".eor"); |
| 1346 |
< |
} |
| 1347 |
< |
else{ |
| 1348 |
< |
endTest = &(info[k].finalName[nameLength - 4]); |
| 1349 |
< |
if (!strcmp(endTest, ".bss")){ |
| 1350 |
< |
strcpy(endTest, ".eor"); |
| 1351 |
< |
} |
| 1352 |
< |
else if (!strcmp(endTest, ".mdl")){ |
| 1353 |
< |
strcpy(endTest, ".eor"); |
| 1354 |
< |
} |
| 1355 |
< |
else{ |
| 1356 |
< |
strcat(info[k].finalName, ".eor"); |
| 1357 |
< |
} |
| 1358 |
< |
} |
| 1359 |
< |
} |
| 1332 |
> |
|
| 1333 |
> |
if(globals->haveFinalConfig()) |
| 1334 |
> |
prefix = getPrefix(globals->getFinalConfig()); |
| 1335 |
> |
else |
| 1336 |
> |
prefix = getPrefix(info[k].finalName); |
| 1337 |
|
|
| 1338 |
< |
// make the sample and status out names |
| 1339 |
< |
|
| 1340 |
< |
strcpy(info[k].sampleName, inFileName); |
| 1364 |
< |
char* endTest; |
| 1365 |
< |
int nameLength = strlen(info[k].sampleName); |
| 1366 |
< |
endTest = &(info[k].sampleName[nameLength - 5]); |
| 1367 |
< |
if (!strcmp(endTest, ".bass")){ |
| 1368 |
< |
strcpy(endTest, ".dump"); |
| 1369 |
< |
} |
| 1370 |
< |
else if (!strcmp(endTest, ".BASS")){ |
| 1371 |
< |
strcpy(endTest, ".dump"); |
| 1372 |
< |
} |
| 1373 |
< |
else{ |
| 1374 |
< |
endTest = &(info[k].sampleName[nameLength - 4]); |
| 1375 |
< |
if (!strcmp(endTest, ".bss")){ |
| 1376 |
< |
strcpy(endTest, ".dump"); |
| 1377 |
< |
} |
| 1378 |
< |
else if (!strcmp(endTest, ".mdl")){ |
| 1379 |
< |
strcpy(endTest, ".dump"); |
| 1380 |
< |
} |
| 1381 |
< |
else{ |
| 1382 |
< |
strcat(info[k].sampleName, ".dump"); |
| 1383 |
< |
} |
| 1384 |
< |
} |
| 1385 |
< |
|
| 1386 |
< |
strcpy(info[k].statusName, inFileName); |
| 1387 |
< |
nameLength = strlen(info[k].statusName); |
| 1388 |
< |
endTest = &(info[k].statusName[nameLength - 5]); |
| 1389 |
< |
if (!strcmp(endTest, ".bass")){ |
| 1390 |
< |
strcpy(endTest, ".stat"); |
| 1391 |
< |
} |
| 1392 |
< |
else if (!strcmp(endTest, ".BASS")){ |
| 1393 |
< |
strcpy(endTest, ".stat"); |
| 1394 |
< |
} |
| 1395 |
< |
else{ |
| 1396 |
< |
endTest = &(info[k].statusName[nameLength - 4]); |
| 1397 |
< |
if (!strcmp(endTest, ".bss")){ |
| 1398 |
< |
strcpy(endTest, ".stat"); |
| 1399 |
< |
} |
| 1400 |
< |
else if (!strcmp(endTest, ".mdl")){ |
| 1401 |
< |
strcpy(endTest, ".stat"); |
| 1402 |
< |
} |
| 1403 |
< |
else{ |
| 1404 |
< |
strcat(info[k].statusName, ".stat"); |
| 1405 |
< |
} |
| 1406 |
< |
} |
| 1407 |
< |
|
| 1408 |
< |
strcpy(info[k].rawPotName, inFileName); |
| 1409 |
< |
nameLength = strlen(info[k].rawPotName); |
| 1410 |
< |
endTest = &(info[k].rawPotName[nameLength - 5]); |
| 1411 |
< |
if (!strcmp(endTest, ".bass")){ |
| 1412 |
< |
strcpy(endTest, ".raw"); |
| 1413 |
< |
} |
| 1414 |
< |
else if (!strcmp(endTest, ".BASS")){ |
| 1415 |
< |
strcpy(endTest, ".raw"); |
| 1416 |
< |
} |
| 1417 |
< |
else{ |
| 1418 |
< |
endTest = &(info[k].rawPotName[nameLength - 4]); |
| 1419 |
< |
if (!strcmp(endTest, ".bss")){ |
| 1420 |
< |
strcpy(endTest, ".raw"); |
| 1421 |
< |
} |
| 1422 |
< |
else if (!strcmp(endTest, ".mdl")){ |
| 1423 |
< |
strcpy(endTest, ".raw"); |
| 1424 |
< |
} |
| 1425 |
< |
else{ |
| 1426 |
< |
strcat(info[k].rawPotName, ".raw"); |
| 1427 |
< |
} |
| 1428 |
< |
} |
| 1338 |
> |
info[k].finalName = prefix + ".eor"; |
| 1339 |
> |
info[k].sampleName = prefix + ".dump"; |
| 1340 |
> |
info[k].statusName = prefix + ".stat"; |
| 1341 |
|
|
| 1342 |
|
#ifdef IS_MPI |
| 1343 |
|
|
