| 63 |
|
#include "utils/MemoryUtils.hpp" |
| 64 |
|
#include "utils/simError.h" |
| 65 |
|
#include "selection/SelectionManager.hpp" |
| 66 |
+ |
#include "io/ForceFieldOptions.hpp" |
| 67 |
+ |
#include "UseTheForce/ForceField.hpp" |
| 68 |
|
|
| 69 |
|
#ifdef IS_MPI |
| 70 |
|
#include "UseTheForce/mpiComponentPlan.h" |
| 84 |
|
|
| 85 |
|
SimInfo::SimInfo(ForceField* ff, Globals* simParams) : |
| 86 |
|
forceField_(ff), simParams_(simParams), |
| 87 |
< |
ndf_(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0), |
| 87 |
> |
ndf_(0), fdf_local(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0), |
| 88 |
|
nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0), |
| 89 |
|
nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0), |
| 90 |
|
nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nRigidBodies_(0), |
| 290 |
|
|
| 291 |
|
} |
| 292 |
|
|
| 293 |
+ |
int SimInfo::getFdf() { |
| 294 |
+ |
#ifdef IS_MPI |
| 295 |
+ |
MPI_Allreduce(&fdf_local,&fdf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
| 296 |
+ |
#else |
| 297 |
+ |
fdf_ = fdf_local; |
| 298 |
+ |
#endif |
| 299 |
+ |
return fdf_; |
| 300 |
+ |
} |
| 301 |
+ |
|
| 302 |
|
void SimInfo::calcNdfRaw() { |
| 303 |
|
int ndfRaw_local; |
| 304 |
|
|
| 931 |
|
|
| 932 |
|
void SimInfo::setupCutoff() { |
| 933 |
|
|
| 934 |
+ |
ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions(); |
| 935 |
+ |
|
| 936 |
|
// Check the cutoff policy |
| 937 |
< |
int cp = TRADITIONAL_CUTOFF_POLICY; |
| 938 |
< |
if (simParams_->haveCutoffPolicy()) { |
| 939 |
< |
std::string myPolicy = simParams_->getCutoffPolicy(); |
| 937 |
> |
int cp = TRADITIONAL_CUTOFF_POLICY; // Set to traditional by default |
| 938 |
> |
|
| 939 |
> |
std::string myPolicy; |
| 940 |
> |
if (forceFieldOptions_.haveCutoffPolicy()){ |
| 941 |
> |
myPolicy = forceFieldOptions_.getCutoffPolicy(); |
| 942 |
> |
}else if (simParams_->haveCutoffPolicy()) { |
| 943 |
> |
myPolicy = simParams_->getCutoffPolicy(); |
| 944 |
> |
} |
| 945 |
> |
|
| 946 |
> |
if (!myPolicy.empty()){ |
| 947 |
|
toUpper(myPolicy); |
| 948 |
|
if (myPolicy == "MIX") { |
| 949 |
|
cp = MIX_CUTOFF_POLICY; |
| 978 |
|
if (simParams_->haveSwitchingRadius()) { |
| 979 |
|
rsw_ = simParams_->getSwitchingRadius(); |
| 980 |
|
} else { |
| 981 |
< |
rsw_ = rcut_; |
| 981 |
> |
if (fInfo_.SIM_uses_Charges | |
| 982 |
> |
fInfo_.SIM_uses_Dipoles | |
| 983 |
> |
fInfo_.SIM_uses_RF) { |
| 984 |
> |
|
| 985 |
> |
rsw_ = 0.85 * rcut_; |
| 986 |
> |
sprintf(painCave.errMsg, |
| 987 |
> |
"SimCreator Warning: No value was set for the switchingRadius.\n" |
| 988 |
> |
"\tOOPSE will use a default value of 85 percent of the cutoffRadius.\n" |
| 989 |
> |
"\tswitchingRadius = %f. for this simulation\n", rsw_); |
| 990 |
> |
painCave.isFatal = 0; |
| 991 |
> |
simError(); |
| 992 |
> |
} else { |
| 993 |
> |
rsw_ = rcut_; |
| 994 |
> |
sprintf(painCave.errMsg, |
| 995 |
> |
"SimCreator Warning: No value was set for the switchingRadius.\n" |
| 996 |
> |
"\tOOPSE will use the same value as the cutoffRadius.\n" |
| 997 |
> |
"\tswitchingRadius = %f. for this simulation\n", rsw_); |
| 998 |
> |
painCave.isFatal = 0; |
| 999 |
> |
simError(); |
| 1000 |
> |
} |
| 1001 |
|
} |
| 1002 |
+ |
|
| 1003 |
|
notifyFortranCutoffs(&rcut_, &rsw_); |
| 1004 |
|
|
| 1005 |
|
} else { |
| 1127 |
|
} |
| 1128 |
|
|
| 1129 |
|
// let's pass some summation method variables to fortran |
| 1130 |
< |
setElectrostaticSumMethod( &esm ); |
| 1130 |
> |
setElectrostaticSummationMethod( &esm ); |
| 1131 |
|
setFortranElectrostaticMethod( &esm ); |
| 1132 |
|
setScreeningMethod( &sm ); |
| 1133 |
|
setDampingAlpha( &alphaVal ); |
