diff --git a/tools/restart2data.cpp b/tools/restart2data.cpp index 6f5ca7d087..21fcce71d1 100644 --- a/tools/restart2data.cpp +++ b/tools/restart2data.cpp @@ -118,7 +118,7 @@ class Data { double special_lj[4],special_coul[4]; double cut_lj_global,cut_coul_global,kappa; - int offset_flag,mix_flag; + int offset_flag,mix_flag,tail_flag; // force fields @@ -1476,6 +1476,7 @@ void pair(FILE *fp, Data &data, char *style, int flag) double cut_coul = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); + int tail_flag = read_int(fp); if (!flag) return; @@ -1544,31 +1545,36 @@ void pair(FILE *fp, Data &data, char *style, int flag) } else if ((strcmp(style,"buck") == 0) || (strcmp(style,"buck/coul/cut") == 0) || (strcmp(style,"buck/coul/long") == 0) || - (strcmp(style,"buck/coul") == 0)) { + (strcmp(style,"buck/long/coul/long") == 0)) { if (strcmp(style,"buck") == 0) { m = 0; double cut_lj_global = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); + int tail_flag = read_int(fp); } else if (strcmp(style,"buck/coul/cut") == 0) { m = 1; double cut_lj_global = read_double(fp); double cut_lj_coul = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); + int tail_flag = read_int(fp); } else if (strcmp(style,"buck/coul/long") == 0) { m = 0; double cut_lj_global = read_double(fp); double cut_lj_coul = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); - } else if (strcmp(style,"buck/coul") == 0) { + int tail_flag = read_int(fp); + } else if (strcmp(style,"buck/long/coul/long") == 0) { m = 0; double cut_buck_global = read_double(fp); double cut_coul = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); + int ncoultablebits = read_int(fp); + double tabinner = read_double(fp); int ewald_order = read_int(fp); } @@ -1706,6 +1712,8 @@ void pair(FILE *fp, Data &data, char *style, int flag) double cut_coul = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); + int ncoultablebits = read_int(fp); + double tabinner = read_double(fp); if (!flag) return; @@ -2008,7 +2016,7 @@ void pair(FILE *fp, Data &data, char *style, int flag) } else if ((strcmp(style,"lj/charmm/coul/charmm") == 0) || (strcmp(style,"lj/charmm/coul/charmm/implicit") == 0) || - (strcmp(style,"lj/charmm/coul/pppm") == 0) || + (strcmp(style,"lj/charmm/coul/long/proxy") == 0) || (strcmp(style,"lj/charmm/coul/long") == 0)) { if (strcmp(style,"lj/charmm/coul/charmm") == 0) { @@ -2025,18 +2033,22 @@ void pair(FILE *fp, Data &data, char *style, int flag) double cut_coul = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); - } else if (strcmp(style,"lj/charmm/coul/pppm") == 0) { + } else if (strcmp(style,"lj/charmm/coul/long/proxy") == 0) { double cut_lj_inner = read_double(fp); double cut_lj = read_double(fp); double cut_coul = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); + int ncoultablebits = read_int(fp); + double tabinner = read_double(fp); } else if (strcmp(style,"lj/charmm/coul/long") == 0) { double cut_lj_inner = read_double(fp); double cut_lj = read_double(fp); double cut_coul = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); + int ncoultablebits = read_int(fp); + double tabinner = read_double(fp); } if (!flag) return; @@ -2070,7 +2082,7 @@ void pair(FILE *fp, Data &data, char *style, int flag) } else if ((strcmp(style,"lj/class2") == 0) || (strcmp(style,"lj/class2/coul/cut") == 0) || - (strcmp(style,"lj/class2/coul/pppm") == 0) || + (strcmp(style,"lj/class2/coul/long/proxy") == 0) || (strcmp(style,"lj/class2/coul/long") == 0)) { if (strcmp(style,"lj/class2") == 0) { @@ -2078,24 +2090,28 @@ void pair(FILE *fp, Data &data, char *style, int flag) double cut_lj_global = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); + int tail_flag = read_int(fp); } else if (strcmp(style,"lj/class2/coul/cut") == 0) { m = 1; double cut_lj_global = read_double(fp); double cut_lj_coul = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); - } else if (strcmp(style,"lj/class2/coul/pppm") == 0) { + int tail_flag = read_int(fp); + } else if (strcmp(style,"lj/class2/coul/long/proxy") == 0) { m = 0; double cut_lj_global = read_double(fp); double cut_lj_coul = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); + int tail_flag = read_int(fp); } else if (strcmp(style,"lj/class2/coul/long") == 0) { m = 0; double cut_lj_global = read_double(fp); double cut_lj_coul = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); + int tail_flag = read_int(fp); } if (!flag) return; @@ -2130,26 +2146,29 @@ void pair(FILE *fp, Data &data, char *style, int flag) (strcmp(style,"lj/cut/coul/cut") == 0) || (strcmp(style,"lj/cut/coul/debye") == 0) || (strcmp(style,"lj/cut/coul/long") == 0) || - (strcmp(style,"lj/cut/coul/pppm") == 0) || - (strcmp(style,"lj/cut/coul/long/tip4p") == 0) || - (strcmp(style,"lj/coul") == 0)) { + (strcmp(style,"lj/cut/coul/long/proxy") == 0) || + (strcmp(style,"lj/cut/tip4p/long") == 0) || + (strcmp(style,"lj/long/coullong") == 0)) { if (strcmp(style,"lj/cut") == 0) { m = 0; double cut_lj_global = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); + int tail_flag = read_int(fp); } else if (strcmp(style,"lj96/cut") == 0) { m = 0; double cut_lj_global = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); + int tail_flag = read_int(fp); } else if (strcmp(style,"lj/cut/coul/cut") == 0) { m = 1; double cut_lj_global = read_double(fp); double cut_lj_coul = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); + int tail_flag = read_int(fp); } else if (strcmp(style,"lj/cut/coul/debye") == 0) { m = 1; double cut_lj_global = read_double(fp); @@ -2157,19 +2176,26 @@ void pair(FILE *fp, Data &data, char *style, int flag) double kappa = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); + int tail_flag = read_int(fp); } else if (strcmp(style,"lj/cut/coul/long") == 0) { m = 0; double cut_lj_global = read_double(fp); double cut_lj_coul = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); - } else if (strcmp(style,"lj/cut/coul/pppm") == 0) { + int tail_flag = read_int(fp); + int ncoultablebits = read_int(fp); + double tabinner = read_double(fp); + } else if (strcmp(style,"lj/cut/coul/long/proxy") == 0) { m = 0; double cut_lj_global = read_double(fp); double cut_lj_coul = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); - } else if (strcmp(style,"lj/cut/coul/long/tip4p") == 0) { + int tail_flag = read_int(fp); + int ncoultablebits = read_int(fp); + double tabinner = read_double(fp); + } else if (strcmp(style,"lj/cut/tip4p/long") == 0) { m = 0; int typeO = read_int(fp); int typeH = read_int(fp); @@ -2180,12 +2206,17 @@ void pair(FILE *fp, Data &data, char *style, int flag) double cut_lj_coul = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); - } else if (strcmp(style,"lj/coul") == 0) { + int tail_flag = read_int(fp); + int ncoultablebits = read_int(fp); + double tabinner = read_double(fp); + } else if (strcmp(style,"lj/long/coul/long") == 0) { m = 0; double cut_lj_global = read_double(fp); double cut_coul = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); + int ncoultablebits = read_int(fp); + double tabinner = read_double(fp); int ewald_order = read_int(fp); } @@ -2221,6 +2252,7 @@ void pair(FILE *fp, Data &data, char *style, int flag) double cut_global = read_double(fp); int offset_flag = read_int(fp); int mix_flag = read_int(fp); + int tail_flag = read_int(fp); if (!flag) return; @@ -3289,7 +3321,7 @@ void Data::write(FILE *fp, FILE *fp2, int write_coeffs, int write_vels) } else if ((strcmp(pair_style,"lj/charmm/coul/charmm") == 0) || (strcmp(pair_style,"lj/charmm/coul/charmm/implicit") == 0) || - (strcmp(pair_style,"lj/charmm/coul/pppm") == 0) || + (strcmp(pair_style,"lj/charmm/coul/long/proxy") == 0) || (strcmp(pair_style,"lj/charmm/coul/long") == 0)) { for (int i = 1; i <= ntypes; i++) fprintf(fp,"%d %g %g %g %g\n",i, @@ -3298,7 +3330,7 @@ void Data::write(FILE *fp, FILE *fp2, int write_coeffs, int write_vels) } else if ((strcmp(pair_style,"lj/class2") == 0) || (strcmp(pair_style,"lj/class2/coul/cut") == 0) || - (strcmp(pair_style,"lj/class2/coul/pppm") == 0) || + (strcmp(pair_style,"lj/class2/coul/long/proxy") == 0) || (strcmp(pair_style,"lj/class2/coul/long") == 0)) { for (int i = 1; i <= ntypes; i++) fprintf(fp,"%d %g %g\n",i, @@ -3309,9 +3341,9 @@ void Data::write(FILE *fp, FILE *fp2, int write_coeffs, int write_vels) (strcmp(pair_style,"lj/cut/coul/cut") == 0) || (strcmp(pair_style,"lj/cut/coul/debye") == 0) || (strcmp(pair_style,"lj/cut/coul/long") == 0) || - (strcmp(pair_style,"lj/cut/coul/pppm") == 0) || - (strcmp(pair_style,"lj/cut/coul/long/tip4p") == 0) || - (strcmp(pair_style,"lj/coul") == 0)) { + (strcmp(pair_style,"lj/cut/coul/long/proxy") == 0) || + (strcmp(pair_style,"lj/cut/tip4p/long") == 0) || + (strcmp(pair_style,"lj/long/coul/long") == 0)) { for (int i = 1; i <= ntypes; i++) fprintf(fp,"%d %g %g\n",i, pair_lj_epsilon[i],pair_lj_sigma[i]);