#ifdef PAIR_CLASS PairStyle(lj/cut/coul/cut/tip4p,PairLJCutCoulCutTIP4P) #else #ifndef LMP_PAIR_LJ_CUT_COUL_CUT_TIP4P_H #define LMP_PAIR_LJ_CUT_COUL_CUT_TIP4P_H #include "pair.h" namespace LAMMPS_NS { class PairLJCutCoulCutTIP4P : public Pair { public: PairLJCutCoulCutTIP4P(class LAMMPS *); ~PairLJCutCoulCutTIP4P(); void compute(int, int); void settings(int, char **); void coeff(int, char **); void init_style(); double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); virtual void write_restart_settings(FILE *); virtual void read_restart_settings(FILE *); protected: double cut_lj_global,cut_coul_global; double **cut_lj,**cut_ljsq; double cut_coul, cut_coulsq; double **epsilon,**sigma; double **lj1,**lj2,**lj3,**lj4,**offset; int typeH,typeO; // atom types of TIP4P water H and O atoms int typeA,typeB; // angle and bond types of TIP4P water double alpha; // geometric constraint parameter for TIP4P double qdist; int nmax; // info on off-oxygen charge sites int **hneigh; // 0,1 = indices of 2 H associated with O // 2 = 0 if site loc not yet computed, 1 if yes double **newsite; // locations of charge sites double cut_coulsqplus; // extended value for cut_coulsq void compute_newsite(double *, double *, double *, double *); void allocate(); }; } #endif #endif