(4a58f2ba) · Commits · 郑智淋 / lammps

tools/restart2data.cpp

+58 −0

Original line number	Diff line number	Diff line
		@@ -20,6 +20,7 @@
		// restart-file can have a '%' character to indicate a multiproc restart
		// file as written by LAMMPS

		#include "math.h"
		#include "stdio.h"
		#include "stdlib.h"
		#include "string.h"
		@@ -87,6 +88,8 @@ class Data {
		double pair_charmm_epsilon,pair_charmm_sigma;
		double pair_charmm_eps14,pair_charmm_sigma14;
		double pair_class2_epsilon,pair_class2_sigma;
		double pair_gb_epsilon,pair_gb_sigma;
		double pair_gb_epsa,pair_gb_epsb,*pair_gb_epsc;
		double pair_lj_epsilon,pair_lj_sigma;
		double pair_ljexpand_epsilon,pair_ljexpand_sigma,*pair_ljexpand_shift;
		double pair_morse_d0,pair_morse_alpha,*pair_morse_r0;
		@@ -1344,6 +1347,54 @@ void pair(FILE fp, Data &data, char style, int flag)
		} else if (strcmp(style,"eam/fs") == 0) {
		} else if (strcmp(style,"eam/fs/opt") == 0) {

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

		double gamma = read_double(fp);
		double upsilon = read_double(fp);
		double mu = read_double(fp);
		double cut_global = read_double(fp);
		int offset_flag = read_int(fp);
		int mix_flag = read_int(fp);

		if (!flag) return;

		data.pair_gb_epsilon = new double[data.ntypes+1];
		data.pair_gb_sigma = new double[data.ntypes+1];
		data.pair_gb_epsa = new double[data.ntypes+1];
		data.pair_gb_epsb = new double[data.ntypes+1];
		data.pair_gb_epsc = new double[data.ntypes+1];

		for (i = 1; i <= data.ntypes; i++) {
		itmp = read_int(fp);
		if (itmp) {
		data.pair_gb_epsa[i] = read_double(fp);
		data.pair_gb_epsb[i] = read_double(fp);
		data.pair_gb_epsc[i] = read_double(fp);
		data.pair_gb_epsa[i] = pow(data.pair_gb_epsa[i],-mu);
		data.pair_gb_epsb[i] = pow(data.pair_gb_epsb[i],-mu);
		data.pair_gb_epsc[i] = pow(data.pair_gb_epsc[i],-mu);
		}

		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_gb_epsilon[i] = read_double(fp);
		data.pair_gb_sigma[i] = read_double(fp);
		double cut = read_double(fp);
		} else {
		double gb_epsilon = read_double(fp);
		double gb_sigma = read_double(fp);
		double cut = read_double(fp);
		}
		}
		}
		}

		} else if ((strcmp(style,"gran/history") == 0) \|\|
		(strcmp(style,"gran/no_history") == 0) \|\|
		(strcmp(style,"gran/hertzian") == 0)) {
		@@ -2208,6 +2259,13 @@ void Data::write(FILE *fp)
		fprintf(fp,"%d %g %g\n",i,
		pair_dpd_a0[i],pair_dpd_gamma[i]);

		} else if (strcmp(pair_style,"gayberne") == 0) {
		for (int i = 1; i <= ntypes; i++)
		fprintf(fp,"%d %g %g %g %g %g %g %g %g %g\n",i,
		pair_gb_epsilon[i],pair_gb_sigma[i],
		pair_gb_epsa[i],pair_gb_epsb[i],pair_gb_epsc[i],
		pair_gb_epsa[i],pair_gb_epsb[i],pair_gb_epsc[i]);

		} 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/long") == 0) \|\|

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