(d359806a) · Commits · 郑智淋 / lammps

tools/restart2data.cpp

+49 −1

Original line number	Diff line number	Diff line
		@@ -93,6 +93,8 @@ class Data {

		char pair_style,bond_style,angle_style,dihedral_style,*improper_style;

		double pair_born_A,pair_born_rho,*pair_born_sigma;
		double pair_born_C,pair_born_D;
		double pair_buck_A,pair_buck_rho,*pair_buck_C;
		double pair_colloid_A12,pair_colloid_sigma;
		double pair_colloid_d1,pair_colloid_d2;
		@@ -1279,6 +1281,46 @@ void pair(FILE fp, Data &data, char style, int flag)

		} else if (strcmp(style,"airebo") == 0) {

		} else if (strcmp(style,"born/coul/long") == 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);

		if (!flag) return;

		data.pair_born_A = new double[data.ntypes+1];
		data.pair_born_rho = new double[data.ntypes+1];
		data.pair_born_sigma = new double[data.ntypes+1];
		data.pair_born_C = new double[data.ntypes+1];
		data.pair_born_D = 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_born_A[i] = read_double(fp);
		data.pair_born_rho[i] = read_double(fp);
		data.pair_born_sigma[i] = read_double(fp);
		data.pair_born_C[i] = read_double(fp);
		data.pair_born_D[i] = read_double(fp);
		double cut_lj = read_double(fp);
		} else {
		double born_A = read_double(fp);
		double born_rho = read_double(fp);
		double born_sigma = read_double(fp);
		double born_C = read_double(fp);
		double born_D = read_double(fp);
		double cut_lj = read_double(fp);
		}
		}
		}

		} else if ((strcmp(style,"buck") == 0) \|\|
		(strcmp(style,"buck/coul/cut") == 0) \|\|
		(strcmp(style,"buck/coul/long") == 0) \|\|
		@@ -2620,7 +2662,13 @@ void Data::write(FILE fp, FILE fp2)
		(strcmp(pair_style,"hybrid/overlay") != 0))
		fprintf(fp,"\nPair Coeffs\n\n");

		if ((strcmp(pair_style,"buck") == 0) \|\|
		if (strcmp(pair_style,"born/coul/long") == 0) {
		for (int i = 1; i <= ntypes; i++)
		fprintf(fp,"%d %g %g %g %g %g\n",i,
		pair_born_A[i],pair_born_rho[i],pair_born_sigma[i],
		pair_born_C[i],pair_born_D[i]);

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

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