diff --git a/src/USER-MISC/pair_lennard_mdf.cpp b/src/USER-MISC/pair_lennard_mdf.cpp index 442f30a8d7..5e7e24af67 100644 --- a/src/USER-MISC/pair_lennard_mdf.cpp +++ b/src/USER-MISC/pair_lennard_mdf.cpp @@ -32,11 +32,11 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairLJ_AB_MDF::PairLJ_AB_MDF(LAMMPS *lmp) : Pair(lmp) {} +PairLennardMDF::PairLennardMDF(LAMMPS *lmp) : Pair(lmp) {} /* ---------------------------------------------------------------------- */ -PairLJ_AB_MDF::~PairLJ_AB_MDF() +PairLennardMDF::~PairLennardMDF() { if (allocated) { memory->destroy(setflag); @@ -56,7 +56,7 @@ PairLJ_AB_MDF::~PairLJ_AB_MDF() /* ---------------------------------------------------------------------- */ -void PairLJ_AB_MDF::compute(int eflag, int vflag) +void PairLennardMDF::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; @@ -153,7 +153,7 @@ void PairLJ_AB_MDF::compute(int eflag, int vflag) allocate all arrays ------------------------------------------------------------------------- */ -void PairLJ_AB_MDF::allocate() +void PairLennardMDF::allocate() { allocated = 1; int n = atom->ntypes; @@ -180,7 +180,7 @@ void PairLJ_AB_MDF::allocate() global settings ------------------------------------------------------------------------- */ -void PairLJ_AB_MDF::settings(int narg, char **arg) +void PairLennardMDF::settings(int narg, char **arg) { if (narg != 2) error->all(FLERR,"Illegal pair_style command"); @@ -207,7 +207,7 @@ void PairLJ_AB_MDF::settings(int narg, char **arg) set coeffs for one or more type pairs ------------------------------------------------------------------------- */ -void PairLJ_AB_MDF::coeff(int narg, char **arg) +void PairLennardMDF::coeff(int narg, char **arg) { if (narg != 4 && narg != 6) error->all(FLERR,"Incorrect args for pair coefficients"); @@ -248,7 +248,7 @@ void PairLJ_AB_MDF::coeff(int narg, char **arg) init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ -double PairLJ_AB_MDF::init_one(int i, int j) +double PairLennardMDF::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); @@ -274,7 +274,7 @@ double PairLJ_AB_MDF::init_one(int i, int j) proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairLJ_AB_MDF::write_restart(FILE *fp) +void PairLennardMDF::write_restart(FILE *fp) { write_restart_settings(fp); @@ -295,7 +295,7 @@ void PairLJ_AB_MDF::write_restart(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairLJ_AB_MDF::read_restart(FILE *fp) +void PairLennardMDF::read_restart(FILE *fp) { read_restart_settings(fp); allocate(); @@ -325,7 +325,7 @@ void PairLJ_AB_MDF::read_restart(FILE *fp) proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairLJ_AB_MDF::write_restart_settings(FILE *fp) +void PairLennardMDF::write_restart_settings(FILE *fp) { fwrite(&mix_flag,sizeof(int),1,fp); } @@ -334,7 +334,7 @@ void PairLJ_AB_MDF::write_restart_settings(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairLJ_AB_MDF::read_restart_settings(FILE *fp) +void PairLennardMDF::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { @@ -343,9 +343,32 @@ void PairLJ_AB_MDF::read_restart_settings(FILE *fp) MPI_Bcast(&mix_flag,1,MPI_INT,0,world); } +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairLennardMDF::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g\n",i,aparm[i][i],bparm[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairLennardMDF::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g %g\n", + i,j,aparm[i][j],bparm[i][j], + cut_inner[i][j],cut[i][j]); +} + /* ---------------------------------------------------------------------- */ -double PairLJ_AB_MDF::single(int /*i*/, int /*j*/, int itype, int jtype, +double PairLennardMDF::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, double /*factor_coul*/, double factor_lj, double &fforce) @@ -379,7 +402,7 @@ double PairLJ_AB_MDF::single(int /*i*/, int /*j*/, int itype, int jtype, /* ---------------------------------------------------------------------- */ -void *PairLJ_AB_MDF::extract(const char *str, int &dim) +void *PairLennardMDF::extract(const char *str, int &dim) { dim = 2; if (strcmp(str,"a") == 0) return (void *) aparm; diff --git a/src/USER-MISC/pair_lennard_mdf.h b/src/USER-MISC/pair_lennard_mdf.h index c4ffc80cd6..19325429ea 100644 --- a/src/USER-MISC/pair_lennard_mdf.h +++ b/src/USER-MISC/pair_lennard_mdf.h @@ -13,21 +13,21 @@ #ifdef PAIR_CLASS -PairStyle(lennard/mdf,PairLJ_AB_MDF) +PairStyle(lennard/mdf,PairLennardMDF) #else -#ifndef LMP_PAIR_LJ_AB_MDF_H -#define LMP_PAIR_LJ_AB_MDF_H +#ifndef LMP_PAIR_LENNARD_MDF_H +#define LMP_PAIR_LENNARD_MDF_H #include "pair.h" namespace LAMMPS_NS { -class PairLJ_AB_MDF : public Pair { +class PairLennardMDF : public Pair { public: - PairLJ_AB_MDF(class LAMMPS *); - virtual ~PairLJ_AB_MDF(); + PairLennardMDF(class LAMMPS *); + virtual ~PairLennardMDF(); virtual void compute(int, int); void settings(int, char **); @@ -37,6 +37,8 @@ class PairLJ_AB_MDF : public Pair { void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); double single(int, int, int, int, double, double, double, double &); void *extract(const char *, int &);