| 63 |
|
#include "utils/MemoryUtils.hpp" |
| 64 |
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#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" |
| 82 |
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return result; |
| 83 |
|
} |
| 84 |
|
|
| 85 |
< |
SimInfo::SimInfo(MakeStamps* stamps, std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs, |
| 86 |
< |
ForceField* ff, Globals* simParams) : |
| 87 |
< |
stamps_(stamps), forceField_(ff), simParams_(simParams), |
| 86 |
< |
ndf_(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0), |
| 85 |
> |
SimInfo::SimInfo(ForceField* ff, Globals* simParams) : |
| 86 |
> |
forceField_(ff), simParams_(simParams), |
| 87 |
> |
ndf_(0), fdf_local(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0), |
| 88 |
|
nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0), |
| 89 |
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nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0), |
| 90 |
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nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nRigidBodies_(0), |
| 91 |
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nIntegrableObjects_(0), nCutoffGroups_(0), nConstraints_(0), |
| 92 |
|
sman_(NULL), fortranInitialized_(false) { |
| 93 |
|
|
| 93 |
– |
|
| 94 |
– |
std::vector<std::pair<MoleculeStamp*, int> >::iterator i; |
| 94 |
|
MoleculeStamp* molStamp; |
| 95 |
|
int nMolWithSameStamp; |
| 96 |
|
int nCutoffAtoms = 0; // number of atoms belong to cutoff groups |
| 98 |
|
CutoffGroupStamp* cgStamp; |
| 99 |
|
RigidBodyStamp* rbStamp; |
| 100 |
|
int nRigidAtoms = 0; |
| 101 |
< |
|
| 102 |
< |
for (i = molStampPairs.begin(); i !=molStampPairs.end(); ++i) { |
| 103 |
< |
molStamp = i->first; |
| 104 |
< |
nMolWithSameStamp = i->second; |
| 101 |
> |
std::vector<Component*> components = simParams->getComponents(); |
| 102 |
> |
|
| 103 |
> |
for (std::vector<Component*>::iterator i = components.begin(); i !=components.end(); ++i) { |
| 104 |
> |
molStamp = (*i)->getMoleculeStamp(); |
| 105 |
> |
nMolWithSameStamp = (*i)->getNMol(); |
| 106 |
|
|
| 107 |
|
addMoleculeStamp(molStamp, nMolWithSameStamp); |
| 108 |
|
|
| 109 |
|
//calculate atoms in molecules |
| 110 |
|
nGlobalAtoms_ += molStamp->getNAtoms() *nMolWithSameStamp; |
| 111 |
|
|
| 112 |
– |
|
| 112 |
|
//calculate atoms in cutoff groups |
| 113 |
|
int nAtomsInGroups = 0; |
| 114 |
|
int nCutoffGroupsInStamp = molStamp->getNCutoffGroups(); |
| 115 |
|
|
| 116 |
|
for (int j=0; j < nCutoffGroupsInStamp; j++) { |
| 117 |
< |
cgStamp = molStamp->getCutoffGroup(j); |
| 117 |
> |
cgStamp = molStamp->getCutoffGroupStamp(j); |
| 118 |
|
nAtomsInGroups += cgStamp->getNMembers(); |
| 119 |
|
} |
| 120 |
|
|
| 127 |
|
int nRigidBodiesInStamp = molStamp->getNRigidBodies(); |
| 128 |
|
|
| 129 |
|
for (int j=0; j < nRigidBodiesInStamp; j++) { |
| 130 |
< |
rbStamp = molStamp->getRigidBody(j); |
| 130 |
> |
rbStamp = molStamp->getRigidBodyStamp(j); |
| 131 |
|
nAtomsInRigidBodies += rbStamp->getNMembers(); |
| 132 |
|
} |
| 133 |
|
|
| 166 |
|
} |
| 167 |
|
molecules_.clear(); |
| 168 |
|
|
| 170 |
– |
delete stamps_; |
| 169 |
|
delete sman_; |
| 170 |
|
delete simParams_; |
| 171 |
|
delete forceField_; |
| 272 |
|
} |
| 273 |
|
} |
| 274 |
|
|
| 275 |
< |
}//end for (integrableObject) |
| 276 |
< |
}// end for (mol) |
| 275 |
> |
} |
| 276 |
> |
} |
| 277 |
|
|
| 278 |
|
// n_constraints is local, so subtract them on each processor |
| 279 |
|
ndf_local -= nConstraints_; |
| 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 { |
| 1128 |
|
|
| 1129 |
|
// let's pass some summation method variables to fortran |
| 1130 |
|
setElectrostaticSummationMethod( &esm ); |
| 1131 |
< |
notifyFortranElectrostaticMethod( &esm ); |
| 1131 |
> |
setFortranElectrostaticMethod( &esm ); |
| 1132 |
|
setScreeningMethod( &sm ); |
| 1133 |
|
setDampingAlpha( &alphaVal ); |
| 1134 |
|
setReactionFieldDielectric( &dielectric ); |
