(e021fcc4) · Commits · 郑智淋 / lammps

tools/restart2data.cpp

+57 −0

Original line number	Diff line number	Diff line
		@@ -106,6 +106,7 @@ class Data {
		int pair_cg_cmm_type, pair_setflag;
		double pair_cut_coul, pair_cut_lj;
		double pair_ljexpand_epsilon,pair_ljexpand_sigma,*pair_ljexpand_shift;
		double pair_ljgromacs_epsilon,pair_ljgromacs_sigma;
		double pair_ljsmooth_epsilon,pair_ljsmooth_sigma;
		double pair_morse_d0,pair_morse_alpha,*pair_morse_r0;
		double pair_soft_start,pair_soft_stop;
		@@ -1674,6 +1675,56 @@ void pair(FILE fp, Data &data, char style, int flag)
		}
		}

		} else if ((strcmp(style,"lj/gromacs") == 0) \|\|
		(strcmp(style,"lj/gromacs/coul/gromacs") == 0)) {

		if (strcmp(style,"lj/gromacs") == 0) {
		m = 1;
		double cut_inner_global = read_double(fp);
		double cut_global = read_double(fp);
		int offset_flag = read_int(fp);
		int mix_flag = read_int(fp);
		} else if (strcmp(style,"lj/gromacs/coul/gromacs") == 0) {
		m = 0;
		double cut_lj_inner_global = read_double(fp);
		double cut_lj = read_double(fp);
		double cut_coul_inner_global = read_double(fp);
		double cut_coul = read_double(fp);
		int offset_flag = read_int(fp);
		int mix_flag = read_int(fp);
		}

		if (!flag) return;

		data.pair_ljgromacs_epsilon = new double[data.ntypes+1];
		data.pair_ljgromacs_sigma = new double[data.ntypes+1];

		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) {
		data.pair_ljgromacs_epsilon[i] = read_double(fp);
		data.pair_ljgromacs_sigma[i] = read_double(fp);
		if (m) {
		double cut_inner = read_double(fp);
		double cut = read_double(fp);
		}
		} else {
		double ljgromacs_epsilon = read_double(fp);
		double ljgromacs_sigma = read_double(fp);
		if (m) {
		double cut_inner = read_double(fp);
		double cut = read_double(fp);
		}
		}
		}
		}

		} else if (strcmp(style,"lj/smooth") == 0) {

		double cut_inner_global = read_double(fp);
		@@ -2525,6 +2576,12 @@ void Data::write(FILE fp, FILE fp2)
		pair_ljexpand_epsilon[i],pair_ljexpand_sigma[i],
		pair_ljexpand_shift[i]);

		} else if ((strcmp(pair_style,"lj/gromacs") == 0) \|\|
		(strcmp(pair_style,"lj/gromacs/coul/gromacs") == 0)) {
		for (int i = 1; i <= ntypes; i++)
		fprintf(fp,"%d %g %g\n",i,
		pair_ljgromacs_epsilon[i],pair_ljgromacs_sigma[i]);

		} else if (strcmp(pair_style,"lj/smooth") == 0) {
		for (int i = 1; i <= ntypes; i++)
		fprintf(fp,"%d %g %g\n",i,

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