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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10521 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-08-02 15:05:31 +00:00
parent 41bf441838
commit e3300dd7b3
10 changed files with 131 additions and 53 deletions
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24
tools/msi2lmp/src/WriteDataFile.c
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@ -94,6 +94,7 @@ void WriteDataFile(char *nameroot)
if (no_bond_types > 0) {
m = 0;
if (forcefield & FF_TYPE_CLASS1) m = 2;
if (forcefield & FF_TYPE_OPLSAA) m = 2;
if (forcefield & FF_TYPE_CLASS2) m = 4;
fprintf(DatF,"Bond Coeffs\n\n");
@ -109,6 +110,7 @@ void WriteDataFile(char *nameroot)
if (no_angle_types > 0) {
m = 0;
if (forcefield & FF_TYPE_CLASS1) m = 2;
if (forcefield & FF_TYPE_OPLSAA) m = 2;
if (forcefield & FF_TYPE_CLASS2) m = 4;
fprintf(DatF,"Angle Coeffs\n\n");
@ -134,6 +136,17 @@ void WriteDataFile(char *nameroot)
(int) dihedraltypes[i].params[1],
(int) dihedraltypes[i].params[2]);
} else if (forcefield & FF_TYPE_OPLSAA) {
fprintf(DatF,"Dihedral Coeffs\n\n");
for (i=0; i < no_dihedral_types; i++) {
fprintf(DatF, "%3i",i+1);
for ( j = 0; j < 4; j++)
fprintf(DatF, " %10.4f",dihedraltypes[i].params[j]);
fputs("\n",DatF);
}
} else if (forcefield & FF_TYPE_CLASS2) {
fprintf(DatF,"Dihedral Coeffs\n\n");
@ -160,6 +173,17 @@ void WriteDataFile(char *nameroot)
}
fputs("\n",DatF);
}
} else if (forcefield & FF_TYPE_OPLSAA) {
if (no_oop_types > 0) {
/* opls improper coeffs are like cvff: type K0 d(=-1) n(=2) */
fprintf(DatF,"Improper Coeffs\n\n");
for (i=0; i < no_oop_types; i++) {
fprintf(DatF,"%5i %10.4f %3i %3i\n",i+1,
ooptypes[i].params[0], (int) ooptypes[i].params[1],
(int) ooptypes[i].params[2]);
}
fputs("\n",DatF);
}
} else if (forcefield & FF_TYPE_CLASS2) {
if ((no_oop_types + no_angleangle_types) > 0) {
fprintf(DatF,"Improper Coeffs\n\n");