| 538 |
|
|
| 539 |
|
// clean up the forcefield |
| 540 |
|
|
| 541 |
< |
if (!globals->haveLJrcut()){ |
| 541 |
> |
if (!globals->haveRcut()){ |
| 542 |
|
|
| 543 |
|
the_ff->calcRcut(); |
| 544 |
|
|
| 545 |
|
} else { |
| 546 |
|
|
| 547 |
< |
the_ff->setRcut( globals->getLJrcut() ); |
| 547 |
> |
the_ff->setRcut( globals->getRcut() ); |
| 548 |
|
} |
| 549 |
|
|
| 550 |
|
the_ff->cleanMe(); |
| 911 |
|
|
| 912 |
|
info[i].useInitXSstate = globals->getUseInitXSstate(); |
| 913 |
|
info[i].orthoTolerance = globals->getOrthoBoxTolerance(); |
| 914 |
– |
info[i].useMolecularCutoffs = globals->getUseMolecularCutoffs(); |
| 915 |
– |
|
| 914 |
|
|
| 915 |
|
} |
| 916 |
|
|
| 987 |
|
MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 988 |
|
#endif //is_mpi |
| 989 |
|
|
| 990 |
< |
double theEcr, theEst; |
| 990 |
> |
double theRcut, theRsw; |
| 991 |
|
|
| 992 |
|
if (globals->getUseRF()){ |
| 993 |
|
info[i].useReactionField = 1; |
| 994 |
|
|
| 995 |
< |
if (!globals->haveECR()){ |
| 995 |
> |
if (!globals->haveRcut()){ |
| 996 |
|
sprintf(painCave.errMsg, |
| 997 |
< |
"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n" |
| 997 |
> |
"SimSetup Warning: No value was set for the cutoffRadius.\n" |
| 998 |
|
"\tOOPSE will use a default value of 15.0 angstroms" |
| 999 |
< |
"\tfor the electrostaticCutoffRadius.\n"); |
| 999 |
> |
"\tfor the cutoffRadius.\n"); |
| 1000 |
|
painCave.isFatal = 0; |
| 1001 |
|
simError(); |
| 1002 |
< |
theEcr = 15.0; |
| 1002 |
> |
theRcut = 15.0; |
| 1003 |
|
} |
| 1004 |
|
else{ |
| 1005 |
< |
theEcr = globals->getECR(); |
| 1005 |
> |
theRcut = globals->getRcut(); |
| 1006 |
|
} |
| 1007 |
|
|
| 1008 |
< |
if (!globals->haveEST()){ |
| 1009 |
< |
sprintf(painCave.errMsg, |
| 1010 |
< |
"SimSetup Warning: No value was set for electrostaticSkinThickness.\n" |
| 1008 |
> |
if (!globals->haveRsw()){ |
| 1009 |
> |
sprintf(painCave.errMsg, |
| 1010 |
> |
"SimSetup Warning: No value was set for switchingRadius.\n" |
| 1011 |
|
"\tOOPSE will use a default value of\n" |
| 1012 |
< |
"\t0.05 * electrostaticCutoffRadius\n" |
| 1015 |
< |
"\tfor the electrostaticSkinThickness\n"); |
| 1012 |
> |
"\t0.95 * cutoffRadius for the switchingRadius\n"); |
| 1013 |
|
painCave.isFatal = 0; |
| 1014 |
|
simError(); |
| 1015 |
< |
theEst = 0.05 * theEcr; |
| 1015 |
> |
theRsw = 0.95 * theRcut; |
| 1016 |
|
} |
| 1017 |
|
else{ |
| 1018 |
< |
theEst = globals->getEST(); |
| 1018 |
> |
theRsw = globals->getRsw(); |
| 1019 |
|
} |
| 1020 |
|
|
| 1021 |
< |
info[i].setDefaultEcr(theEcr, theEst); |
| 1021 |
> |
info[i].setDefaultRcut(theRcut, theRsw); |
| 1022 |
|
|
| 1023 |
|
if (!globals->haveDielectric()){ |
| 1024 |
|
sprintf(painCave.errMsg, |
| 1032 |
|
} |
| 1033 |
|
else{ |
| 1034 |
|
if (usesDipoles || usesCharges){ |
| 1035 |
< |
if (!globals->haveECR()){ |
| 1035 |
> |
|
| 1036 |
> |
if (!globals->haveRcut()){ |
| 1037 |
|
sprintf(painCave.errMsg, |
| 1038 |
< |
"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n" |
| 1039 |
< |
"\tOOPSE will use a default value of 15.0 angstroms" |
| 1040 |
< |
"\tfor the electrostaticCutoffRadius.\n"); |
| 1041 |
< |
painCave.isFatal = 0; |
| 1042 |
< |
simError(); |
| 1043 |
< |
theEcr = 15.0; |
| 1044 |
< |
} |
| 1038 |
> |
"SimSetup Warning: No value was set for the cutoffRadius.\n" |
| 1039 |
> |
"\tOOPSE will use a default value of 15.0 angstroms" |
| 1040 |
> |
"\tfor the cutoffRadius.\n"); |
| 1041 |
> |
painCave.isFatal = 0; |
| 1042 |
> |
simError(); |
| 1043 |
> |
theRcut = 15.0; |
| 1044 |
> |
} |
| 1045 |
|
else{ |
| 1046 |
< |
theEcr = globals->getECR(); |
| 1046 |
> |
theRcut = globals->getRcut(); |
| 1047 |
|
} |
| 1048 |
< |
|
| 1049 |
< |
if (!globals->haveEST()){ |
| 1048 |
> |
|
| 1049 |
> |
if (!globals->haveRsw()){ |
| 1050 |
|
sprintf(painCave.errMsg, |
| 1051 |
< |
"SimSetup Warning: No value was set for electrostaticSkinThickness.\n" |
| 1051 |
> |
"SimSetup Warning: No value was set for switchingRadius.\n" |
| 1052 |
|
"\tOOPSE will use a default value of\n" |
| 1053 |
< |
"\t0.05 * electrostaticCutoffRadius\n" |
| 1056 |
< |
"\tfor the electrostaticSkinThickness\n"); |
| 1053 |
> |
"\t0.95 * cutoffRadius for the switchingRadius\n"); |
| 1054 |
|
painCave.isFatal = 0; |
| 1055 |
|
simError(); |
| 1056 |
< |
theEst = 0.05 * theEcr; |
| 1056 |
> |
theRsw = 0.95 * theRcut; |
| 1057 |
|
} |
| 1058 |
|
else{ |
| 1059 |
< |
theEst = globals->getEST(); |
| 1059 |
> |
theRsw = globals->getRsw(); |
| 1060 |
|
} |
| 1061 |
+ |
|
| 1062 |
+ |
info[i].setDefaultRcut(theRcut, theRsw); |
| 1063 |
|
|
| 1065 |
– |
info[i].setDefaultEcr(theEcr, theEst); |
| 1064 |
|
} |
| 1065 |
|
} |
| 1066 |
|
} |
