(9561f63b) · Commits · 郑智淋 / lammps

tools/restart2data.cpp

+33 −15

Original line number	Diff line number	Diff line
		@@ -2183,6 +2183,11 @@ void bond(FILE *fp, Data &data)
		fread(&data.bond_quartic_rc[1],sizeof(double),data.nbondtypes,fp);
		fread(&data.bond_quartic_u0[1],sizeof(double),data.nbondtypes,fp);

		} else if (strcmp(data.bond_style,"table") == 0) {

		int tabstyle = read_int(fp);
		int n = read_int(fp);

		} else if (strcmp(data.bond_style,"hybrid") == 0) {

		int nstyles = read_int(fp);
		@@ -2204,6 +2209,22 @@ void angle(FILE *fp, Data &data)
		{
		if (strcmp(data.angle_style,"none") == 0) {

		} else if (strcmp(data.angle_style,"cg/cmm") == 0) {

		data.angle_harmonic_k = new double[data.nangletypes+1];
		data.angle_harmonic_theta0 = new double[data.nangletypes+1];
		data.angle_cg_cmm_epsilon = new double[data.nangletypes+1];
		data.angle_cg_cmm_sigma = new double[data.nangletypes+1];
		double *angle_cg_cmm_rcut = new double[data.nangletypes+1];
		data.angle_cg_cmm_type = new int[data.nangletypes+1];

		fread(&data.angle_harmonic_k[1],sizeof(double),data.nangletypes,fp);
		fread(&data.angle_harmonic_theta0[1],sizeof(double),data.nangletypes,fp);
		fread(&data.angle_cg_cmm_epsilon[1],sizeof(double),data.nangletypes,fp);
		fread(&data.angle_cg_cmm_sigma[1],sizeof(double),data.nangletypes,fp);
		fread(angle_cg_cmm_rcut,sizeof(double),data.nangletypes,fp);
		fread(&data.angle_cg_cmm_type[1],sizeof(int),data.nangletypes,fp);

		} else if (strcmp(data.angle_style,"charmm") == 0) {

		data.angle_charmm_k = new double[data.nangletypes+1];
		@@ -2266,21 +2287,10 @@ void angle(FILE *fp, Data &data)
		fread(&data.angle_harmonic_k[1],sizeof(double),data.nangletypes,fp);
		fread(&data.angle_harmonic_theta0[1],sizeof(double),data.nangletypes,fp);

		} else if (strcmp(data.angle_style,"cg/cmm") == 0) {

		data.angle_harmonic_k = new double[data.nangletypes+1];
		data.angle_harmonic_theta0 = new double[data.nangletypes+1];
		data.angle_cg_cmm_epsilon = new double[data.nangletypes+1];
		data.angle_cg_cmm_sigma = new double[data.nangletypes+1];
		double *angle_cg_cmm_rcut = new double[data.nangletypes+1];
		data.angle_cg_cmm_type = new int[data.nangletypes+1];
		} else if (strcmp(data.angle_style,"table") == 0) {

		fread(&data.angle_harmonic_k[1],sizeof(double),data.nangletypes,fp);
		fread(&data.angle_harmonic_theta0[1],sizeof(double),data.nangletypes,fp);
		fread(&data.angle_cg_cmm_epsilon[1],sizeof(double),data.nangletypes,fp);
		fread(&data.angle_cg_cmm_sigma[1],sizeof(double),data.nangletypes,fp);
		fread(angle_cg_cmm_rcut,sizeof(double),data.nangletypes,fp);
		fread(&data.angle_cg_cmm_type[1],sizeof(int),data.nangletypes,fp);
		int tabstyle = read_int(fp);
		int n = read_int(fp);

		} else if (strcmp(data.angle_style,"hybrid") == 0) {

		@@ -2467,6 +2477,11 @@ void dihedral(FILE *fp, Data &data)
		fread(&data.dihedral_opls_k3[1],sizeof(double),data.ndihedraltypes,fp);
		fread(&data.dihedral_opls_k4[1],sizeof(double),data.ndihedraltypes,fp);

		} else if (strcmp(data.dihedral_style,"table") == 0) {

		int tabstyle = read_int(fp);
		int n = read_int(fp);

		} else if (strcmp(data.dihedral_style,"hybrid") == 0) {

		int nstyles = read_int(fp);
		@@ -2746,7 +2761,7 @@ void Data::write(FILE fp, FILE fp2)
		(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,
		@@ -2820,6 +2835,7 @@ void Data::write(FILE fp, FILE fp2)

		if (bond_style && fp2 == NULL) {
		if ((strcmp(bond_style,"none") != 0) &&
		(strcmp(bond_style,"table") != 0) &&
		(strcmp(bond_style,"hybrid") != 0))
		fprintf(fp,"\nBond Coeffs\n\n");

		@@ -2888,6 +2904,7 @@ void Data::write(FILE fp, FILE fp2)
		double PI = 3.1415926; // convert back to degrees

		if ((strcmp(angle_style,"none") != 0) &&
		(strcmp(angle_style,"table") != 0) &&
		(strcmp(angle_style,"hybrid") != 0))
		fprintf(fp,"\nAngle Coeffs\n\n");

		@@ -2976,6 +2993,7 @@ void Data::write(FILE fp, FILE fp2)
		double PI = 3.1415926; // convert back to degrees

		if ((strcmp(dihedral_style,"none") != 0) &&
		(strcmp(dihedral_style,"table") != 0) &&
		(strcmp(dihedral_style,"hybrid") != 0))
		fprintf(fp,"\nDihedral Coeffs\n\n");

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