(7ce2faa4) · Commits · 郑智淋 / lammps

tools/restart2data.cpp

+44 −1

Original line number	Diff line number	Diff line
		@@ -1327,6 +1327,44 @@ void pair(FILE fp, Data &data, char style, int flag)
		}
		}

		} else if ((strcmp(style,"coul/cut") == 0) \|\|
		(strcmp(style,"coul/debye") == 0) \|\|
		(strcmp(style,"coul/long") == 0)) {

		if (strcmp(style,"coul/cut") == 0) {
		double cut_coul = read_double(fp);
		int offset_flag = read_int(fp);
		int mix_flag = read_int(fp);
		} else if (strcmp(style,"coul/debye") == 0) {
		m = 1;
		double cut_coul = read_double(fp);
		double kappa = read_double(fp);
		int offset_flag = read_int(fp);
		int mix_flag = read_int(fp);
		} else if (strcmp(style,"coul/long") == 0) {
		double cut_coul = read_double(fp);
		int offset_flag = read_int(fp);
		int mix_flag = read_int(fp);
		}

		if (!flag) return;

		for (i = 1; i <= data.ntypes; i++)
		for (j = i; j <= data.ntypes; j++) {
		itmp = read_int(fp);
		if (i == j && itmp == 0) {
		printf("ERROR: Pair coeff %d,%d is not in restart file\n",i,j);
		exit(1);
		}
		if (itmp) {
		if (i == j) {
		double cut_coul = read_double(fp);
		} else {
		double cut_coul = read_double(fp);
		}
		}
		}

		} else if (strcmp(style,"dipole/cut") == 0) {

		double cut_lj_global = read_double(fp);
		@@ -1586,6 +1624,7 @@ void pair(FILE fp, Data &data, char style, int flag)
		m = 1;
		double cut_lj_global = read_double(fp);
		double cut_lj_coul = read_double(fp);
		double kappa = read_double(fp);
		int offset_flag = read_int(fp);
		int mix_flag = read_int(fp);
		} else if (strcmp(style,"lj/cut/coul/long") == 0) {
		@@ -1920,7 +1959,8 @@ void pair(FILE fp, Data &data, char style, int flag)
		}
		}

		} else if (strcmp(style,"hybrid") == 0) {
		} else if ((strcmp(style,"hybrid") == 0) \|\|
		(strcmp(style,"hybrid/overlay") == 0)) {

		// for each substyle of hybrid,
		// read its settings by calling pair() recursively with flag = 0
		@@ -2498,6 +2538,9 @@ void Data::write(FILE fp, FILE fp2)
		if (pair_style && fp2 == NULL) {
		if ((strcmp(pair_style,"none") != 0) &&
		(strcmp(pair_style,"airebo") != 0) &&
		(strcmp(pair_style,"coul/cut") != 0) &&
		(strcmp(pair_style,"coul/debye") != 0) &&
		(strcmp(pair_style,"coul/long") != 0) &&
		(strcmp(pair_style,"eam") != 0) &&
		(strcmp(pair_style,"eam/opt") != 0) &&
		(strcmp(pair_style,"eam/alloy") != 0) &&

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