| 26 |
|
#define NPTxyz_ENS 4 |
| 27 |
|
|
| 28 |
|
|
| 29 |
< |
#define FF_DUFF 0 |
| 30 |
< |
#define FF_LJ 1 |
| 31 |
< |
#define FF_EAM 2 |
| 32 |
< |
#define FF_H2O 3 |
| 29 |
> |
#define FF_DUFF 0 |
| 30 |
> |
#define FF_LJ 1 |
| 31 |
> |
#define FF_EAM 2 |
| 32 |
> |
#define FF_H2O 3 |
| 33 |
> |
#define FF_SHAPES 4 |
| 34 |
|
|
| 35 |
|
using namespace std; |
| 36 |
|
using namespace oopse; |
| 715 |
|
} |
| 716 |
|
else if (!strcasecmp(force_field, "WATER")){ |
| 717 |
|
ffCase = FF_H2O; |
| 718 |
+ |
} |
| 719 |
+ |
else if (!strcasecmp(force_field, "SHAPES")){ |
| 720 |
+ |
ffCase = FF_SHAPES; |
| 721 |
|
} |
| 722 |
|
else{ |
| 723 |
|
sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n", |
| 724 |
|
force_field); |
| 725 |
< |
painCave.isFatal = 1; |
| 726 |
< |
simError(); |
| 725 |
> |
painCave.isFatal = 1; |
| 726 |
> |
simError(); |
| 727 |
|
} |
| 728 |
|
if (globals->haveForceFieldVariant()) { |
| 729 |
< |
strcpy(forcefield_variant, globals->getForceFieldVariant()); |
| 729 |
> |
forcefield_variant = globals->getForceFieldVariant(); |
| 730 |
|
has_forcefield_variant = 1; |
| 731 |
|
} |
| 732 |
|
|
| 913 |
|
} |
| 914 |
|
|
| 915 |
|
for (i = 0; i < nInfo; i++) { |
| 912 |
– |
// get the mixing rule |
| 913 |
– |
|
| 914 |
– |
strcpy(info[i].mixingRule, globals->getMixingRule()); |
| 916 |
|
info[i].usePBC = globals->getPBC(); |
| 917 |
|
} |
| 918 |
|
|
| 1195 |
|
info[k].finalName = prefix + ".eor"; |
| 1196 |
|
info[k].sampleName = prefix + ".dump"; |
| 1197 |
|
info[k].statusName = prefix + ".stat"; |
| 1198 |
+ |
|
| 1199 |
+ |
if (info[k].useSolidThermInt && !info[k].useLiquidThermInt) |
| 1200 |
+ |
info[k].zAngleName = prefix + ".ang"; |
| 1201 |
|
|
| 1202 |
|
#ifdef IS_MPI |
| 1203 |
|
|
| 1264 |
|
|
| 1265 |
|
case FF_H2O: |
| 1266 |
|
the_ff = new WATER(); |
| 1267 |
+ |
break; |
| 1268 |
+ |
|
| 1269 |
+ |
case FF_SHAPES: |
| 1270 |
+ |
the_ff = new Shapes_FF(); |
| 1271 |
|
break; |
| 1272 |
|
|
| 1273 |
|
default: |
| 1773 |
|
void SimSetup::initFortran(void){ |
| 1774 |
|
info[0].refreshSim(); |
| 1775 |
|
|
| 1776 |
< |
if (!strcmp(info[0].mixingRule, "standard")){ |
| 1769 |
< |
the_ff->initForceField(LB_MIXING_RULE); |
| 1770 |
< |
} |
| 1771 |
< |
else if (!strcmp(info[0].mixingRule, "explicit")){ |
| 1772 |
< |
the_ff->initForceField(EXPLICIT_MIXING_RULE); |
| 1773 |
< |
} |
| 1774 |
< |
else{ |
| 1775 |
< |
sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n", |
| 1776 |
< |
info[0].mixingRule); |
| 1777 |
< |
painCave.isFatal = 1; |
| 1778 |
< |
simError(); |
| 1779 |
< |
} |
| 1776 |
> |
the_ff->initForceField(); |
| 1777 |
|
|
| 1781 |
– |
|
| 1778 |
|
#ifdef IS_MPI |
| 1779 |
< |
strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran."); |
| 1779 |
> |
strcpy(checkPointMsg, "Successfully intialized the fortran portion of the force field."); |
| 1780 |
|
MPIcheckPoint(); |
| 1781 |
|
#endif // is_mpi |
| 1782 |
|
} |
