(346df7dc) · Commits · 郑智淋 / lammps

tools/restart2data.cpp

+22 −4

Original line number	Diff line number	Diff line
		@@ -1187,7 +1187,8 @@ 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/long") == 0) \|\|
		(strcmp(style,"buck/coul") == 0)) {

		if (strcmp(style,"buck") == 0) {
		m = 0;
		@@ -1206,6 +1207,13 @@ 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,"buck/coul") == 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 ewald_order = read_int(fp);
		}

		if (!flag) return;
		@@ -1516,7 +1524,8 @@ 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/long/tip4p") == 0)) {
		(strcmp(style,"lj/cut/coul/long/tip4p") == 0) \|\|
		(strcmp(style,"lj/coul") == 0)) {

		if (strcmp(style,"lj/cut") == 0) {
		m = 0;
		@@ -1552,6 +1561,13 @@ 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) {
		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 ewald_order = read_int(fp);
		}

		if (!flag) return;
		@@ -2291,7 +2307,8 @@ void Data::write(FILE *fp)

		if ((strcmp(pair_style,"buck") == 0) \|\|
		(strcmp(pair_style,"buck/coul/cut") == 0) \|\|
		(strcmp(pair_style,"buck/coul/long") == 0)) {
		(strcmp(pair_style,"buck/coul/long") == 0) \|\|
		(strcmp(pair_style,"buck/long") == 0)) {
		for (int i = 1; i <= ntypes; i++)
		fprintf(fp,"%d %g %g %g\n",i,
		pair_buck_A[i],pair_buck_rho[i],pair_buck_C[i]);
		@@ -2340,7 +2357,8 @@ void Data::write(FILE *fp)
		(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/long/tip4p") == 0)) {
		(strcmp(pair_style,"lj/cut/coul/long/tip4p") == 0) \|
		(strcmp(pair_style,"lj/coul") == 0)) {
		for (int i = 1; i <= ntypes; i++)
		fprintf(fp,"%d %g %g\n",i,
		pair_lj_epsilon[i],pair_lj_sigma[i]);

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