134 const Real *qmAtomGroup ;
135 const Real *qmGrpIDArray;
136 const Real *qmAtmChrg ;
137 const int *qmAtmIndx ;
152 std::vector<patchDataStrc> patchData;
meMMQMGrp(const meMMQMGrp &ref)
SortedArray< LSSSubsDat > & lssSubs(ComputeQMMgr *mgr)
Box< Patch, CompAtom > * posBoxP
meMMQMGrp & operator=(const meMMQMGrp &ref)
LSSSubsDat & operator=(const LSSSubsDat &ref)
patchDataStrc(Box< Patch, CompAtom > *pbP, CompAtom *caP, HomePatch *hpP)
LSSSubsDat(const LSSSubsDat &ref)
void processFullQM(QMCoordMsg *)
bool operator==(const meMMQMGrp &ref)
void saveResults(QMForceMsg *)
bool operator==(const LSSSubsDat &ref)
LSSSubsDat(int newOrigID, int ID, int vdw, Real charge)
std::pair< Origin, Target > cSMDPair
k< npairi;++k){TABENERGY(const int numtypes=simParams->tableNumTypes;const float table_spacing=simParams->tableSpacing;const int npertype=(int)(namdnearbyint(simParams->tableMaxDist/simParams->tableSpacing)+1);) int table_i=(r2iilist[2 *k] >> 14)+r2_delta_expc;const int j=pairlisti[k];#define p_j BigReal diffa=r2list[k]-r2_table[table_i];#define table_four_i TABENERGY(register const int tabtype=-1-(lj_pars->A< 0?lj_pars->A:0);) BigReal kqq=kq_i *p_j-> charge
bool operator<(const LSSSubsDat &ref)
bool operator<(const meMMQMGrp &ref)
meMMQMGrp(int newmmIndx, Real newQMGrp)
LSSSubsDat(int newOrigID)