| 526 |
|
int useDirectionalAtom = 0; |
| 527 |
|
int useElectrostatics = 0; |
| 528 |
|
//usePBC and useRF are from simParams |
| 529 |
< |
int usePBC = simParams_->getPBC(); |
| 529 |
> |
int usePBC = simParams_->getUsePeriodicBoundaryConditions(); |
| 530 |
|
int useRF; |
| 531 |
+ |
int useDW; |
| 532 |
+ |
std::string myMethod; |
| 533 |
|
|
| 534 |
|
// set the useRF logical |
| 535 |
< |
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
| 536 |
< |
if (myMethod == "REACTION_FIELD") |
| 537 |
< |
useRF = 1; |
| 538 |
< |
else |
| 539 |
< |
useRF = 0; |
| 535 |
> |
useRF = 0; |
| 536 |
> |
useDW = 0; |
| 537 |
> |
|
| 538 |
> |
|
| 539 |
> |
if (simParams_->haveElectrostaticSummationMethod()) { |
| 540 |
> |
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
| 541 |
> |
toUpper(myMethod); |
| 542 |
> |
if (myMethod == "REACTION_FIELD") { |
| 543 |
> |
useRF=1; |
| 544 |
> |
} else { |
| 545 |
> |
if (myMethod == "DAMPED_WOLF") { |
| 546 |
> |
useDW = 1; |
| 547 |
> |
} |
| 548 |
> |
} |
| 549 |
> |
} |
| 550 |
|
|
| 551 |
|
//loop over all of the atom types |
| 552 |
|
for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { |
| 612 |
|
temp = useRF; |
| 613 |
|
MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 614 |
|
|
| 615 |
+ |
temp = useDW; |
| 616 |
+ |
MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 617 |
+ |
|
| 618 |
|
#endif |
| 619 |
|
|
| 620 |
|
fInfo_.SIM_uses_PBC = usePBC; |
| 630 |
|
fInfo_.SIM_uses_Shapes = useShape; |
| 631 |
|
fInfo_.SIM_uses_FLARB = useFLARB; |
| 632 |
|
fInfo_.SIM_uses_RF = useRF; |
| 633 |
+ |
fInfo_.SIM_uses_DampedWolf = useDW; |
| 634 |
|
|
| 635 |
< |
if( fInfo_.SIM_uses_Dipoles && myMethod == "REACTION_FIELD") { |
| 636 |
< |
|
| 635 |
> |
if( myMethod == "REACTION_FIELD") { |
| 636 |
> |
|
| 637 |
|
if (simParams_->haveDielectric()) { |
| 638 |
|
fInfo_.dielect = simParams_->getDielectric(); |
| 639 |
|
} else { |
| 643 |
|
"\tsetting a dielectric constant!\n"); |
| 644 |
|
painCave.isFatal = 1; |
| 645 |
|
simError(); |
| 646 |
< |
} |
| 631 |
< |
|
| 632 |
< |
} else { |
| 633 |
< |
fInfo_.dielect = 0.0; |
| 646 |
> |
} |
| 647 |
|
} |
| 648 |
|
|
| 649 |
|
} |
| 819 |
|
|
| 820 |
|
if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) { |
| 821 |
|
|
| 822 |
< |
if (!simParams_->haveRcut()){ |
| 822 |
> |
if (!simParams_->haveCutoffRadius()){ |
| 823 |
|
sprintf(painCave.errMsg, |
| 824 |
|
"SimCreator Warning: No value was set for the cutoffRadius.\n" |
| 825 |
|
"\tOOPSE will use a default value of 15.0 angstroms" |
| 828 |
|
simError(); |
| 829 |
|
rcut = 15.0; |
| 830 |
|
} else{ |
| 831 |
< |
rcut = simParams_->getRcut(); |
| 831 |
> |
rcut = simParams_->getCutoffRadius(); |
| 832 |
|
} |
| 833 |
|
|
| 834 |
< |
if (!simParams_->haveRsw()){ |
| 834 |
> |
if (!simParams_->haveSwitchingRadius()){ |
| 835 |
|
sprintf(painCave.errMsg, |
| 836 |
|
"SimCreator Warning: No value was set for switchingRadius.\n" |
| 837 |
|
"\tOOPSE will use a default value of\n" |
| 838 |
< |
"\t0.95 * cutoffRadius for the switchingRadius\n"); |
| 838 |
> |
"\t0.85 * cutoffRadius for the switchingRadius\n"); |
| 839 |
|
painCave.isFatal = 0; |
| 840 |
|
simError(); |
| 841 |
< |
rsw = 0.95 * rcut; |
| 841 |
> |
rsw = 0.85 * rcut; |
| 842 |
|
} else{ |
| 843 |
< |
rsw = simParams_->getRsw(); |
| 843 |
> |
rsw = simParams_->getSwitchingRadius(); |
| 844 |
|
} |
| 845 |
|
|
| 846 |
|
} else { |
| 847 |
|
// if charge, dipole or reaction field is not used and the cutofff radius is not specified in |
| 848 |
|
//meta-data file, the maximum cutoff radius calculated from forcefiled will be used |
| 849 |
|
|
| 850 |
< |
if (simParams_->haveRcut()) { |
| 851 |
< |
rcut = simParams_->getRcut(); |
| 850 |
> |
if (simParams_->haveCutoffRadius()) { |
| 851 |
> |
rcut = simParams_->getCutoffRadius(); |
| 852 |
|
} else { |
| 853 |
|
//set cutoff radius to the maximum cutoff radius based on atom types in the whole system |
| 854 |
|
rcut = calcMaxCutoffRadius(); |
| 855 |
|
} |
| 856 |
|
|
| 857 |
< |
if (simParams_->haveRsw()) { |
| 858 |
< |
rsw = simParams_->getRsw(); |
| 857 |
> |
if (simParams_->haveSwitchingRadius()) { |
| 858 |
> |
rsw = simParams_->getSwitchingRadius(); |
| 859 |
|
} else { |
| 860 |
|
rsw = rcut; |
| 861 |
|
} |
| 872 |
|
int cp = TRADITIONAL_CUTOFF_POLICY; |
| 873 |
|
if (simParams_->haveCutoffPolicy()) { |
| 874 |
|
std::string myPolicy = simParams_->getCutoffPolicy(); |
| 875 |
+ |
toUpper(myPolicy); |
| 876 |
|
if (myPolicy == "MIX") { |
| 877 |
|
cp = MIX_CUTOFF_POLICY; |
| 878 |
|
} else { |
| 899 |
|
|
| 900 |
|
notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp); |
| 901 |
|
// also send cutoff notification to electrostatics |
| 902 |
< |
setElectrostaticCutoffRadius(&rcut_); |
| 902 |
> |
setElectrostaticCutoffRadius(&rcut_, &rsw_); |
| 903 |
|
} |
| 904 |
|
|
| 905 |
|
void SimInfo::setupElectrostaticSummationMethod( int isError ) { |
| 915 |
|
|
| 916 |
|
if (simParams_->haveElectrostaticSummationMethod()) { |
| 917 |
|
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
| 918 |
+ |
toUpper(myMethod); |
| 919 |
|
if (myMethod == "NONE") { |
| 920 |
|
esm = NONE; |
| 921 |
|
} else { |
| 932 |
|
simError(); |
| 933 |
|
} |
| 934 |
|
} else { |
| 935 |
< |
if (myMethod == "REACTION_FIELD") { |
| 935 |
> |
if (myMethod == "REACTION_FIELD") { |
| 936 |
|
esm = REACTION_FIELD; |
| 937 |
|
} else { |
| 938 |
|
// throw error |
