(30678502) · Commits · 郑智淋 / lammps

tools/restart2data.cpp

+25 −2

Original line number	Diff line number	Diff line
		@@ -119,6 +119,8 @@ class Data {
		double bond_harmonic_k,bond_harmonic_r0;
		double bond_morse_d0,bond_morse_alpha,*bond_morse_r0;
		double bond_nonlinear_epsilon,bond_nonlinear_r0,*bond_nonlinear_lamda;
		double bond_quartic_k,bond_quartic_b1,*bond_quartic_b2;
		double bond_quartic_rc,bond_quartic_u0;

		double angle_charmm_k,angle_charmm_theta0;
		double angle_charmm_k_ub,angle_charmm_r_ub;
		@@ -1949,6 +1951,19 @@ void bond(FILE *fp, Data &data)
		fread(&data.bond_nonlinear_r0[1],sizeof(double),data.nbondtypes,fp);
		fread(&data.bond_nonlinear_lamda[1],sizeof(double),data.nbondtypes,fp);

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

		data.bond_quartic_k = new double[data.nbondtypes+1];
		data.bond_quartic_b1 = new double[data.nbondtypes+1];
		data.bond_quartic_b2 = new double[data.nbondtypes+1];
		data.bond_quartic_rc = new double[data.nbondtypes+1];
		data.bond_quartic_u0 = new double[data.nbondtypes+1];
		fread(&data.bond_quartic_k[1],sizeof(double),data.nbondtypes,fp);
		fread(&data.bond_quartic_b1[1],sizeof(double),data.nbondtypes,fp);
		fread(&data.bond_quartic_b2[1],sizeof(double),data.nbondtypes,fp);
		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,"hybrid") == 0) {

		int nstyles = read_int(fp);
		@@ -2600,6 +2615,12 @@ void Data::write(FILE fp, FILE fp2)
		fprintf(fp,"%d %g %g %g\n",i,
		bond_nonlinear_epsilon[i],bond_nonlinear_r0[i],
		bond_nonlinear_lamda[i]);

		} else if (strcmp(bond_style,"quartic") == 0) {
		for (int i = 1; i <= nbondtypes; i++)
		fprintf(fp,"%d %g %g %g %g %g\n",i,
		bond_quartic_k[i],bond_quartic_b1[i],bond_quartic_b2[i],
		bond_quartic_rc[i],bond_quartic_u0[i]);
		}
		}

		@@ -2656,7 +2677,8 @@ void Data::write(FILE fp, FILE fp2)
		for (int i = 1; i <= nangletypes; i++)
		fprintf(fp,"%d %g\n",i,angle_cosine_k[i]);

		} else if (strcmp(angle_style,"cosine/squared") == 0) {
		} else if ((strcmp(angle_style,"cosine/squared") == 0) \|\|
		(strcmp(angle_style,"cosine/delta") == 0)) {
		for (int i = 1; i <= nangletypes; i++)
		fprintf(fp,"%d %g %g\n",i,
		angle_cosine_squared_k[i],
		@@ -2682,7 +2704,8 @@ void Data::write(FILE fp, FILE fp2)
		if (angle_style && fp2) {
		double PI = 3.1415926; // convert back to degrees

		if (strcmp(angle_style,"cosine/squared") == 0) {
		if ((strcmp(angle_style,"cosine/squared") == 0) \|\|
		(strcmp(angle_style,"cosine/delta") == 0)) {
		for (int i = 1; i <= nangletypes; i++)
		fprintf(fp2,"angle_coeffs %d %g %g\n",i,
		angle_cosine_squared_k[i],

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