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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@553 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-05-03 15:06:03 +00:00
parent d595268053
commit ba8fd08691
1 changed files with 8 additions and 5 deletions
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13
tools/restart2data.cpp
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@ -1809,10 +1809,11 @@ void Data::write(FILE *fp)
} else if (strcmp(dihedral_style,"class2") == 0) {
for (int i = 1; i <= ndihedraltypes; i++)
fprintf(fp,"%d %g %g %g %g %g %g\n",i,
dihedral_class2_k1[i],dihedral_class2_k2[i],
dihedral_class2_k3[i],
dihedral_class2_k1[i],
dihedral_class2_phi1[i]/PI*180.0,
dihedral_class2_k2[i],
dihedral_class2_phi2[i]/PI*180.0,
dihedral_class2_k3[i],
dihedral_class2_phi3[i]/PI*180.0);
fprintf(fp,"\nMiddleBondTorsion Coeffs\n\n");
@ -1825,18 +1826,20 @@ void Data::write(FILE *fp)
for (int i = 1; i <= ndihedraltypes; i++)
fprintf(fp,"%d %g %g %g %g %g %g %g %g\n",i,
dihedral_class2_ebt_f1_1[i],dihedral_class2_ebt_f2_1[i],
dihedral_class2_ebt_f3_1[i],dihedral_class2_ebt_r0_1[i],
dihedral_class2_ebt_f3_1[i],
dihedral_class2_ebt_f1_2[i],dihedral_class2_ebt_f2_2[i],
dihedral_class2_ebt_f3_2[i],dihedral_class2_ebt_r0_2[i]);
dihedral_class2_ebt_f3_2[i],
dihedral_class2_ebt_r0_1[i],
dihedral_class2_ebt_r0_2[i]);
fprintf(fp,"\nAngleTorsion Coeffs\n\n");
for (int i = 1; i <= ndihedraltypes; i++)
fprintf(fp,"%d %g %g %g %g %g %g %g %g\n",i,
dihedral_class2_at_f1_1[i],dihedral_class2_at_f2_1[i],
dihedral_class2_at_f3_1[i],
dihedral_class2_at_theta0_1[i]/PI*180.0,
dihedral_class2_at_f1_2[i],dihedral_class2_at_f2_2[i],
dihedral_class2_at_f3_2[i],
dihedral_class2_at_theta0_1[i]/PI*180.0,
dihedral_class2_at_theta0_2[i]/PI*180.0);
fprintf(fp,"\nAngleAngleTorsion Coeffs\n\n");