| 52 |
|
#include "brains/SimInfo.hpp" |
| 53 |
|
#include "math/Vector3.hpp" |
| 54 |
|
#include "primitives/Molecule.hpp" |
| 55 |
+ |
#include "UseTheForce/fCutoffPolicy.h" |
| 56 |
+ |
#include "UseTheForce/fCoulombicCorrection.h" |
| 57 |
|
#include "UseTheForce/doForces_interface.h" |
| 58 |
|
#include "UseTheForce/notifyCutoffs_interface.h" |
| 59 |
|
#include "utils/MemoryUtils.hpp" |
| 464 |
|
//setup fortran force field |
| 465 |
|
/** @deprecate */ |
| 466 |
|
int isError = 0; |
| 467 |
< |
initFortranFF( &fInfo_.SIM_uses_RF, &fInfo_.SIM_uses_UW, |
| 468 |
< |
&fInfo_.SIM_uses_DW, &isError ); |
| 467 |
> |
|
| 468 |
> |
setupCoulombicCorrection( isError ); |
| 469 |
> |
|
| 470 |
|
if(isError){ |
| 471 |
|
sprintf( painCave.errMsg, |
| 472 |
|
"ForceField error: There was an error initializing the forceField in fortran.\n" ); |
| 523 |
|
//usePBC and useRF are from simParams |
| 524 |
|
int usePBC = simParams_->getPBC(); |
| 525 |
|
int useRF = simParams_->getUseRF(); |
| 523 |
– |
int useUW = simParams_->getUseUndampedWolf(); |
| 524 |
– |
int useDW = simParams_->getUseDampedWolf(); |
| 526 |
|
|
| 527 |
|
//loop over all of the atom types |
| 528 |
|
for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { |
| 609 |
|
fInfo_.SIM_uses_Shapes = useShape; |
| 610 |
|
fInfo_.SIM_uses_FLARB = useFLARB; |
| 611 |
|
fInfo_.SIM_uses_RF = useRF; |
| 611 |
– |
fInfo_.SIM_uses_UW = useUW; |
| 612 |
– |
fInfo_.SIM_uses_DW = useDW; |
| 612 |
|
|
| 613 |
|
if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) { |
| 614 |
|
|
| 840 |
|
} |
| 841 |
|
} |
| 842 |
|
|
| 843 |
< |
void SimInfo::setupCutoff() { |
| 843 |
> |
void SimInfo::setupCutoff() { |
| 844 |
|
getCutoff(rcut_, rsw_); |
| 845 |
|
double rnblist = rcut_ + 1; // skin of neighbor list |
| 846 |
|
|
| 847 |
|
//Pass these cutoff radius etc. to fortran. This function should be called once and only once |
| 848 |
< |
notifyFortranCutoffs(&rcut_, &rsw_, &rnblist); |
| 848 |
> |
|
| 849 |
> |
int cp = TRADITIONAL_CUTOFF_POLICY; |
| 850 |
> |
if (simParams_->haveCutoffPolicy()) { |
| 851 |
> |
std::string myPolicy = simParams_->getCutoffPolicy(); |
| 852 |
> |
if (myPolicy == "MIX") { |
| 853 |
> |
cp = MIX_CUTOFF_POLICY; |
| 854 |
> |
} else { |
| 855 |
> |
if (myPolicy == "MAX") { |
| 856 |
> |
cp = MAX_CUTOFF_POLICY; |
| 857 |
> |
} else { |
| 858 |
> |
if (myPolicy == "TRADITIONAL") { |
| 859 |
> |
cp = TRADITIONAL_CUTOFF_POLICY; |
| 860 |
> |
} else { |
| 861 |
> |
// throw error |
| 862 |
> |
sprintf( painCave.errMsg, |
| 863 |
> |
"SimInfo error: Unknown cutoffPolicy. (Input file specified %s .)\n\tcutoffPolicy must be one of: \"Mix\", \"Max\", or \"Traditional\".", myPolicy.c_str() ); |
| 864 |
> |
painCave.isFatal = 1; |
| 865 |
> |
simError(); |
| 866 |
> |
} |
| 867 |
> |
} |
| 868 |
> |
} |
| 869 |
> |
} |
| 870 |
> |
notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp); |
| 871 |
> |
} |
| 872 |
> |
|
| 873 |
> |
void SimInfo::setupCoulombicCorrection( int isError ) { |
| 874 |
> |
|
| 875 |
> |
int errorOut; |
| 876 |
> |
int cc = NONE; |
| 877 |
> |
double alphaVal; |
| 878 |
> |
|
| 879 |
> |
errorOut = isError; |
| 880 |
> |
|
| 881 |
> |
if (simParams_->haveCoulombicCorrection()) { |
| 882 |
> |
std::string myCorrection = simParams_->getCoulombicCorrection(); |
| 883 |
> |
if (myCorrection == "NONE") { |
| 884 |
> |
cc = NONE; |
| 885 |
> |
} else { |
| 886 |
> |
if (myCorrection == "UNDAMPED_WOLF") { |
| 887 |
> |
cc = UNDAMPED_WOLF; |
| 888 |
> |
} else { |
| 889 |
> |
if (myCorrection == "WOLF") { |
| 890 |
> |
cc = WOLF; |
| 891 |
> |
if (!simParams_->haveDampingAlpha()) { |
| 892 |
> |
//throw error |
| 893 |
> |
sprintf( painCave.errMsg, |
| 894 |
> |
"SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Wolf Coulombic Correction.", simParams_->getDampingAlpha()); |
| 895 |
> |
painCave.isFatal = 0; |
| 896 |
> |
simError(); |
| 897 |
> |
} |
| 898 |
> |
alphaVal = simParams_->getDampingAlpha(); |
| 899 |
> |
} else { |
| 900 |
> |
if (myCorrection == "REACTION_FIELD") { |
| 901 |
> |
cc = REACTION_FIELD; |
| 902 |
> |
} else { |
| 903 |
> |
// throw error |
| 904 |
> |
sprintf( painCave.errMsg, |
| 905 |
> |
"SimInfo error: Unknown coulombicCorrection. (Input file specified %s .)\n\tcoulombicCorrection must be one of: \"none\", \"undamped_wolf\", \"wolf\", or \"reaction_field\".", myCorrection.c_str() ); |
| 906 |
> |
painCave.isFatal = 1; |
| 907 |
> |
simError(); |
| 908 |
> |
} |
| 909 |
> |
} |
| 910 |
> |
} |
| 911 |
> |
} |
| 912 |
> |
} |
| 913 |
> |
initFortranFF( &fInfo_.SIM_uses_RF, &cc, &alphaVal, &errorOut ); |
| 914 |
|
} |
| 915 |
|
|
| 916 |
|
void SimInfo::addProperty(GenericData* genData) { |
