4 |
|
#include <cmath> |
5 |
|
#include <string> |
6 |
|
#include <sprng.h> |
7 |
– |
|
7 |
|
#include "SimSetup.hpp" |
8 |
|
#include "ReadWrite.hpp" |
9 |
|
#include "parse_me.h" |
21 |
|
#define NVT_ENS 1 |
22 |
|
#define NPTi_ENS 2 |
23 |
|
#define NPTf_ENS 3 |
24 |
+ |
#define NPTxyz_ENS 4 |
25 |
+ |
|
26 |
|
|
27 |
|
#define FF_DUFF 0 |
28 |
|
#define FF_LJ 1 |
108 |
|
|
109 |
|
if (!isInfoArray){ |
110 |
|
initSystemCoords(); |
111 |
+ |
|
112 |
+ |
if( !(globals->getUseInitTime()) ) |
113 |
+ |
info[0].currentTime = 0.0; |
114 |
|
} |
115 |
|
|
116 |
|
// make the output filenames |
605 |
|
else if (!strcasecmp(ensemble, "NPTf")){ |
606 |
|
ensembleCase = NPTf_ENS; |
607 |
|
} |
608 |
+ |
else if (!strcasecmp(ensemble, "NPTxyz")){ |
609 |
+ |
ensembleCase = NPTxyz_ENS; |
610 |
+ |
} |
611 |
|
else{ |
612 |
|
sprintf(painCave.errMsg, |
613 |
|
"SimSetup Warning. Unrecognized Ensemble -> %s, " |
1353 |
|
NVT<RealIntegrator>* myNVT = NULL; |
1354 |
|
NPTi<NPT<RealIntegrator> >* myNPTi = NULL; |
1355 |
|
NPTf<NPT<RealIntegrator> >* myNPTf = NULL; |
1356 |
+ |
NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL; |
1357 |
|
|
1358 |
|
for (k = 0; k < nInfo; k++){ |
1359 |
|
switch (ensembleCase){ |
1477 |
|
|
1478 |
|
info->the_integrator = myNPTf; |
1479 |
|
break; |
1480 |
+ |
|
1481 |
+ |
case NPTxyz_ENS: |
1482 |
+ |
if (globals->haveZconstraints()){ |
1483 |
+ |
setupZConstraint(info[k]); |
1484 |
+ |
myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff); |
1485 |
+ |
} |
1486 |
+ |
else |
1487 |
+ |
myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff); |
1488 |
|
|
1489 |
+ |
myNPTxyz->setTargetTemp(globals->getTargetTemp()); |
1490 |
+ |
|
1491 |
+ |
if (globals->haveTargetPressure()) |
1492 |
+ |
myNPTxyz->setTargetPressure(globals->getTargetPressure()); |
1493 |
+ |
else{ |
1494 |
+ |
sprintf(painCave.errMsg, |
1495 |
+ |
"SimSetup error: If you use a constant pressure\n" |
1496 |
+ |
" ensemble, you must set targetPressure in the BASS file.\n"); |
1497 |
+ |
painCave.isFatal = 1; |
1498 |
+ |
simError(); |
1499 |
+ |
} |
1500 |
+ |
|
1501 |
+ |
if (globals->haveTauThermostat()) |
1502 |
+ |
myNPTxyz->setTauThermostat(globals->getTauThermostat()); |
1503 |
+ |
else{ |
1504 |
+ |
sprintf(painCave.errMsg, |
1505 |
+ |
"SimSetup error: If you use an NPT\n" |
1506 |
+ |
" ensemble, you must set tauThermostat.\n"); |
1507 |
+ |
painCave.isFatal = 1; |
1508 |
+ |
simError(); |
1509 |
+ |
} |
1510 |
+ |
|
1511 |
+ |
if (globals->haveTauBarostat()) |
1512 |
+ |
myNPTxyz->setTauBarostat(globals->getTauBarostat()); |
1513 |
+ |
else{ |
1514 |
+ |
sprintf(painCave.errMsg, |
1515 |
+ |
"SimSetup error: If you use an NPT\n" |
1516 |
+ |
" ensemble, you must set tauBarostat.\n"); |
1517 |
+ |
painCave.isFatal = 1; |
1518 |
+ |
simError(); |
1519 |
+ |
} |
1520 |
+ |
|
1521 |
+ |
info->the_integrator = myNPTxyz; |
1522 |
+ |
break; |
1523 |
+ |
|
1524 |
|
default: |
1525 |
|
sprintf(painCave.errMsg, |
1526 |
|
"SimSetup Error. Unrecognized ensemble in case statement.\n"); |