--- branches/development/src/nonbonded/InteractionManager.cpp 2010/12/31 18:31:56 1535 +++ branches/development/src/nonbonded/InteractionManager.cpp 2011/04/30 02:54:02 1554 @@ -40,7 +40,6 @@ */ #include "nonbonded/InteractionManager.hpp" -#include "UseTheForce/doForces_interface.h" namespace OpenMD { @@ -54,8 +53,8 @@ namespace OpenMD { RealType InteractionManager::listRadius_ = 0.0; CutoffMethod InteractionManager::cutoffMethod_ = SHIFTED_FORCE; SwitchingFunctionType InteractionManager::sft_ = cubic; - RealType InteractionManager::vdwScale_[4] = {0.0, 0.0, 0.0, 0.0}; - RealType InteractionManager::electrostaticScale_[4] = {0.0, 0.0, 0.0, 0.0}; + RealType InteractionManager::vdwScale_[4] = {1.0, 0.0, 0.0, 0.0}; + RealType InteractionManager::electrostaticScale_[4] = {1.0, 0.0, 0.0, 0.0}; map InteractionManager::typeMap_; map, set > InteractionManager::interactions_; @@ -95,17 +94,17 @@ namespace OpenMD { // Force fields can set options on how to scale van der Waals and electrostatic // interactions for atoms connected via bonds, bends and torsions // in this case the topological distance between atoms is: - // 0 = the atom itself + // 0 = topologically unconnected // 1 = bonded together // 2 = connected via a bend // 3 = connected via a torsion - vdwScale_[0] = 0.0; + vdwScale_[0] = 1.0; vdwScale_[1] = fopts.getvdw12scale(); vdwScale_[2] = fopts.getvdw13scale(); vdwScale_[3] = fopts.getvdw14scale(); - electrostaticScale_[0] = 0.0; + electrostaticScale_[0] = 1.0; electrostaticScale_[1] = fopts.getelectrostatic12scale(); electrostaticScale_[2] = fopts.getelectrostatic13scale(); electrostaticScale_[3] = fopts.getelectrostatic14scale(); @@ -307,14 +306,11 @@ namespace OpenMD { setupCutoffs(); setupSwitching(); setupNeighborlists(); - notifyFortranSkinThickness(&skinThickness_); - int ljsp = cutoffMethod_ == SHIFTED_POTENTIAL ? 1 : 0; - int ljsf = cutoffMethod_ == SHIFTED_FORCE ? 1 : 0; - notifyFortranCutoffs(&rCut_, &rSwitch_, &ljsp, &ljsf); - - int isError; - initFortranFF(&isError); + //int ljsp = cutoffMethod_ == SHIFTED_POTENTIAL ? 1 : 0; + //int ljsf = cutoffMethod_ == SHIFTED_FORCE ? 1 : 0; + //notifyFortranCutoffs(&rCut_, &rSwitch_, &ljsp, &ljsf); + //notifyFortranSkinThickness(&skinThickness_); initialized_ = true; } @@ -457,6 +453,9 @@ namespace OpenMD { } } } + + switcher_->setSwitchType(sft_); + switcher_->setSwitch(rSwitch_, rCut_); } /** @@ -483,184 +482,86 @@ namespace OpenMD { } listRadius_ = rCut_ + skinThickness_; - } - void InteractionManager::doPrePair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i){ + void InteractionManager::doPrePair(InteractionData idat){ if (!initialized_) initialize(); - - DensityData ddat; - - ddat.atype1 = typeMap_[*atid1]; - ddat.atype2 = typeMap_[*atid2]; - ddat.rij = *rij; - ddat.rho_i_at_j = *rho_i_at_j; - ddat.rho_j_at_i = *rho_j_at_i; - - pair key = make_pair(ddat.atype1, ddat.atype2); + set::iterator it; - for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){ + for (it = interactions_[ *(idat.atypes) ].begin(); + it != interactions_[ *(idat.atypes) ].end(); ++it){ if ((*it)->getFamily() == METALLIC_FAMILY) { - dynamic_cast(*it)->calcDensity(ddat); + dynamic_cast(*it)->calcDensity(idat); } } return; } - void InteractionManager::doPreForce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho){ + void InteractionManager::doPreForce(SelfData sdat){ if (!initialized_) initialize(); - - FunctionalData fdat; - - fdat.atype = typeMap_[*atid]; - fdat.rho = *rho; - fdat.frho = *frho; - fdat.dfrhodrho = *dfrhodrho; - - pair key = make_pair(fdat.atype, fdat.atype); + + pair key = make_pair(sdat.atype, sdat.atype); set::iterator it; for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){ if ((*it)->getFamily() == METALLIC_FAMILY) { - dynamic_cast(*it)->calcFunctional(fdat); + dynamic_cast(*it)->calcFunctional(sdat); } } return; } - void InteractionManager::doPair(int *atid1, int *atid2, RealType *d, RealType *r, RealType *r2, RealType *rcut, RealType *sw, int *topoDist, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *A1, RealType *A2, RealType *t1, RealType *t2, RealType *rho1, RealType *rho2, RealType *dfrho1, RealType *dfrho2, RealType *fshift1, RealType *fshift2){ + void InteractionManager::doPair(InteractionData idat){ if (!initialized_) initialize(); - - InteractionData idat; - - idat.atype1 = typeMap_[*atid1]; - idat.atype2 = typeMap_[*atid2]; - idat.d = Vector3d(d); - idat.rij = *r; - idat.r2 = *r2; - idat.rcut = *rcut; - idat.sw = *sw; - idat.vdwMult = vdwScale_[*topoDist]; - idat.electroMult = electrostaticScale_[*topoDist]; - idat.pot = *pot; - idat.vpair = *vpair; - idat.f1 = Vector3d(f1); - idat.eFrame1 = Mat3x3d(eFrame1); - idat.eFrame2 = Mat3x3d(eFrame2); - idat.A1 = RotMat3x3d(A1); - idat.A2 = RotMat3x3d(A2); - idat.t1 = Vector3d(t1); - idat.t2 = Vector3d(t2); - idat.rho1 = *rho1; - idat.rho2 = *rho2; - idat.dfrho1 = *dfrho1; - idat.dfrho2 = *dfrho2; - idat.fshift1 = *fshift1; - idat.fshift2 = *fshift2; - - pair key = make_pair(idat.atype1, idat.atype2); + set::iterator it; - for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) + for (it = interactions_[ *(idat.atypes) ].begin(); + it != interactions_[ *(idat.atypes) ].end(); ++it) (*it)->calcForce(idat); - f1[0] = idat.f1.x(); - f1[1] = idat.f1.y(); - f1[2] = idat.f1.z(); - - t1[0] = idat.t1.x(); - t1[1] = idat.t1.y(); - t1[2] = idat.t1.z(); - - t2[0] = idat.t2.x(); - t2[1] = idat.t2.y(); - t2[2] = idat.t2.z(); - return; } - void InteractionManager::doSkipCorrection(int *atid1, int *atid2, RealType *d, RealType *r, RealType *skippedCharge1, RealType *skippedCharge2, RealType *sw, RealType *electroMult, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *t1, RealType *t2){ + void InteractionManager::doSkipCorrection(InteractionData idat){ - if (!initialized_) initialize(); + if (!initialized_) initialize(); - SkipCorrectionData skdat; - - skdat.atype1 = typeMap_[*atid1]; - skdat.atype2 = typeMap_[*atid2]; - skdat.d = Vector3d(d); - skdat.rij = *r; - skdat.skippedCharge1 = *skippedCharge1; - skdat.skippedCharge2 = *skippedCharge2; - skdat.sw = *sw; - skdat.electroMult = *electroMult; - skdat.pot = *pot; - skdat.vpair = *vpair; - skdat.f1 = Vector3d(f1); - skdat.eFrame1 = Mat3x3d(eFrame1); - skdat.eFrame2 = Mat3x3d(eFrame2); - skdat.t1 = Vector3d(t1); - skdat.t2 = Vector3d(t2); - - pair key = make_pair(skdat.atype1, skdat.atype2); set::iterator it; - for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){ + for (it = interactions_[ *(idat.atypes) ].begin(); + it != interactions_[ *(idat.atypes) ].end(); ++it){ if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) { - dynamic_cast(*it)->calcSkipCorrection(skdat); + dynamic_cast(*it)->calcSkipCorrection(idat); } } - f1[0] = skdat.f1.x(); - f1[1] = skdat.f1.y(); - f1[2] = skdat.f1.z(); - - t1[0] = skdat.t1.x(); - t1[1] = skdat.t1.y(); - t1[2] = skdat.t1.z(); - - t2[0] = skdat.t2.x(); - t2[1] = skdat.t2.y(); - t2[2] = skdat.t2.z(); - return; } - void InteractionManager::doSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t){ + void InteractionManager::doSelfCorrection(SelfData sdat){ if (!initialized_) initialize(); - SelfCorrectionData scdat; - - scdat.atype = typeMap_[*atid]; - scdat.eFrame = Mat3x3d(eFrame); - scdat.skippedCharge = *skippedCharge; - scdat.pot = *pot; - scdat.t = Vector3d(t); - - pair key = make_pair(scdat.atype, scdat.atype); + pair key = make_pair(sdat.atype, sdat.atype); set::iterator it; for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it){ if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) { - dynamic_cast(*it)->calcSelfCorrection(scdat); + dynamic_cast(*it)->calcSelfCorrection(sdat); } } - - t[0] = scdat.t.x(); - t[1] = scdat.t.y(); - t[2] = scdat.t.z(); - + return; } - RealType InteractionManager::getSuggestedCutoffRadius(int *atid) { if (!initialized_) initialize(); @@ -671,7 +572,7 @@ namespace OpenMD { RealType cutoff = 0.0; for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) - cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(atype, atype)); + cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key)); return cutoff; } @@ -683,104 +584,7 @@ namespace OpenMD { RealType cutoff = 0.0; for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) - cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(atype, atype)); + cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(key)); return cutoff; } - - - void InteractionManager::setSwitch(RealType *rIn, RealType *rOut) { - switcher_->setSwitch(*rIn, *rOut); - } - - void InteractionManager::getSwitch(RealType *r2, RealType *sw, RealType *dswdr, RealType *r, - int *in_switching_region) { - bool isr = switcher_->getSwitch(*r2, *sw, *dswdr, *r); - *in_switching_region = (int)isr; - } - } //end namespace OpenMD - -extern "C" { - -#define fortranDoPrePair FC_FUNC(do_prepair, DO_PREPAIR) -#define fortranDoPreForce FC_FUNC(do_preforce, DO_PREFORCE) -#define fortranDoPair FC_FUNC(do_pair, DO_PAIR) -#define fortranDoSkipCorrection FC_FUNC(do_skip_correction, DO_SKIP_CORRECTION) -#define fortranDoSelfCorrection FC_FUNC(do_self_correction, DO_SELF_CORRECTION) -#define fortranGetCutoff FC_FUNC(get_cutoff, GET_CUTOFF) -#define fortranSetSwitch FC_FUNC(set_switch, SET_SWITCH) -#define fortranGetSwitch FC_FUNC(get_switch, GET_SWITCH) - - void fortranDoPrePair(int *atid1, int *atid2, RealType *rij, - RealType *rho_i_at_j, RealType *rho_j_at_i) { - - return OpenMD::InteractionManager::Instance()->doPrePair(atid1, atid2, rij, - rho_i_at_j, - rho_j_at_i); - } - void fortranDoPreForce(int *atid, RealType *rho, RealType *frho, - RealType *dfrhodrho) { - - return OpenMD::InteractionManager::Instance()->doPreForce(atid, rho, frho, - dfrhodrho); - } - - void fortranDoPair(int *atid1, int *atid2, RealType *d, RealType *r, - RealType *r2, RealType *rcut, RealType *sw, int *topoDist, - RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, - RealType *eFrame2, RealType *A1, RealType *A2, - RealType *t1, RealType *t2, RealType *rho1, RealType *rho2, - RealType *dfrho1, RealType *dfrho2, RealType *fshift1, - RealType *fshift2){ - - return OpenMD::InteractionManager::Instance()->doPair(atid1, atid2, d, r, - r2, rcut, sw, topoDist, - pot, vpair, f1, - eFrame1, eFrame2, - A1, A2, t1, t2, rho1, - rho2, dfrho1, dfrho2, - fshift1, fshift2); - } - - void fortranDoSkipCorrection(int *atid1, int *atid2, RealType *d, - RealType *r, RealType *skippedCharge1, - RealType *skippedCharge2, RealType *sw, - RealType *electroMult, RealType *pot, - RealType *vpair, RealType *f1, - RealType *eFrame1, RealType *eFrame2, - RealType *t1, RealType *t2){ - - return OpenMD::InteractionManager::Instance()->doSkipCorrection(atid1, - atid2, d, - r, - skippedCharge1, - skippedCharge2, - sw, electroMult, pot, - vpair, f1, eFrame1, - eFrame2, t1, t2); - } - - void fortranDoSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge, - RealType *pot, RealType *t) { - - return OpenMD::InteractionManager::Instance()->doSelfCorrection(atid, - eFrame, - skippedCharge, - pot, t); - } - RealType fortranGetCutoff(int *atid) { - return OpenMD::InteractionManager::Instance()->getSuggestedCutoffRadius(atid); - } - - void fortranGetSwitch(RealType *r2, RealType *sw, RealType *dswdr, RealType *r, - int *in_switching_region) { - - return OpenMD::InteractionManager::Instance()->getSwitch(r2, sw, dswdr, r, - in_switching_region); - } - - void fortranSetSwitch(RealType *rIn, RealType *rOut) { - return OpenMD::InteractionManager::Instance()->setSwitch(rIn, rOut); - } - -}