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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11643 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-03-19 18:26:56 +00:00
parent 760ea47603
commit 544bf593c5
4 changed files with 142 additions and 73 deletions
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169
tools/msi2lmp/src/WriteDataFile.c
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@ -83,7 +83,14 @@ void WriteDataFile(char *nameroot)
/* COEFFICIENTS */
fprintf(DatF,"Pair Coeffs\n\n");
fputs("Pair Coeffs",DatF);
if (hintflag) {
if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA))
fputs(" # lj/cut/coul/long\n\n",DatF);
else if (forcefield & FF_TYPE_CLASS2)
fputs(" # lj/class2/coul/long\n\n",DatF);
} else fputs("\n\n",DatF);
for (i=0; i < no_atom_types; i++) {
fprintf(DatF, " %3i ", i+1);
for ( j = 0; j < 2; j++)
@ -98,7 +105,14 @@ void WriteDataFile(char *nameroot)
if (forcefield & FF_TYPE_OPLSAA) m = 2;
if (forcefield & FF_TYPE_CLASS2) m = 4;
fprintf(DatF,"Bond Coeffs\n\n");
fputs("Bond Coeffs",DatF);
if (hintflag) {
if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA))
fputs(" # harmonic\n\n",DatF);
else if (forcefield & FF_TYPE_CLASS2)
fputs(" # class2\n\n",DatF);
} else fputs("\n\n",DatF);
for (i=0; i < no_bond_types; i++) {
fprintf(DatF, "%3i ", i+1);
for ( j = 0; j < m; j++)
@ -114,7 +128,14 @@ void WriteDataFile(char *nameroot)
if (forcefield & FF_TYPE_OPLSAA) m = 2;
if (forcefield & FF_TYPE_CLASS2) m = 4;
fprintf(DatF,"Angle Coeffs\n\n");
fputs("Angle Coeffs",DatF);
if (hintflag) {
if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA))
fputs(" # harmonic\n\n",DatF);
else if (forcefield & FF_TYPE_CLASS2)
fputs(" # class2\n\n",DatF);
} else fputs("\n\n",DatF);
for (i=0; i < no_angle_types; i++) {
fprintf(DatF, "%3i ", i+1);
for ( j = 0; j < m; j++)
@ -127,81 +148,91 @@ void WriteDataFile(char *nameroot)
if (no_dihedral_types > 0) {
if (forcefield & FF_TYPE_CLASS1) {
fputs("Dihedral Coeffs",DatF);
if (forcefield & FF_TYPE_CLASS1) {
fprintf(DatF,"Dihedral Coeffs\n\n");
if (hintflag) fputs(" # harmonic\n\n",DatF);
else fputs("\n\n",DatF);
for (i=0; i < no_dihedral_types; i++)
fprintf(DatF, "%3i %10.4f %3i %3i\n", i+1,
dihedraltypes[i].params[0],
(int) dihedraltypes[i].params[1],
(int) dihedraltypes[i].params[2]);
for (i=0; i < no_dihedral_types; i++)
fprintf(DatF, "%3i %10.4f %3i %3i\n", i+1,
dihedraltypes[i].params[0],
(int) dihedraltypes[i].params[1],
(int) dihedraltypes[i].params[2]);
} else if (forcefield & FF_TYPE_OPLSAA) {
} else if (forcefield & FF_TYPE_OPLSAA) {
fprintf(DatF,"Dihedral Coeffs\n\n");
if (hintflag) fputs(" # opls\n\n",DatF);
else fputs("\n\n",DatF);
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]);
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);
fputs("\n",DatF);
}
} else if (forcefield & FF_TYPE_CLASS2) {
if (hintflag) fputs(" # class2\n\n",DatF);
else fputs("\n\n",DatF);
for (i=0; i < no_dihedral_types; i++) {
fprintf(DatF, "%3i",i+1);
for ( j = 0; j < 6; j++)
fprintf(DatF, " %10.4f",dihedraltypes[i].params[j]);
fputs("\n",DatF);
}
}
} else if (forcefield & FF_TYPE_CLASS2) {
fprintf(DatF,"Dihedral Coeffs\n\n");
for (i=0; i < no_dihedral_types; i++) {
fprintf(DatF, "%3i",i+1);
for ( j = 0; j < 6; j++)
fprintf(DatF, " %10.4f",dihedraltypes[i].params[j]);
fputs("\n",DatF);
}
}
fputs("\n",DatF);
fputs("\n",DatF);
}
if (forcefield & FF_TYPE_CLASS1) {
if (no_oop_types > 0) {
/* cvff improper coeffs are: type K0 d n */
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]);
if (no_oop_types > 0) {
/* cvff improper coeffs are: type K0 d n */
if (hintflag) fputs("Improper Coeffs # cvff\n\n",DatF);
else fputs("Improper Coeffs\n\n",DatF);
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);
}
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]);
if (no_oop_types > 0) {
/* opls improper coeffs are like cvff: type K0 d(=-1) n(=2) */
if (hintflag) fputs("Improper Coeffs # cvff\n\n",DatF);
else fputs("Improper Coeffs\n\n",DatF);
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);
}
fputs("\n",DatF);
}
} else if (forcefield & FF_TYPE_CLASS2) {
if ((no_oop_types + no_angleangle_types) > 0) {
fprintf(DatF,"Improper Coeffs\n\n");
for (i=0; i < no_oop_types; i++) {
fprintf(DatF, "%3i ", i+1);
for ( j = 0; j < 2; j++)
fprintf(DatF, "%10.4f ", ooptypes[i].params[j]);
fputs("\n",DatF);
if ((no_oop_types + no_angleangle_types) > 0) {
if (hintflag) fputs("Improper Coeffs # class2\n\n",DatF);
else fputs("Improper Coeffs\n\n",DatF);
for (i=0; i < no_oop_types; i++) {
fprintf(DatF, "%3i ", i+1);
for ( j = 0; j < 2; j++)
fprintf(DatF, "%10.4f ", ooptypes[i].params[j]);
fputs("\n",DatF);
}
for (i=0; i < no_angleangle_types; i++) {
fprintf(DatF, "%3i ", i+no_oop_types+1);
for ( j = 0; j < 2; j++)
fprintf(DatF, "%10.4f ", 0.0);
fputs("\n",DatF);
}
fputs("\n",DatF);
}
for (i=0; i < no_angleangle_types; i++) {
fprintf(DatF, "%3i ", i+no_oop_types+1);
for ( j = 0; j < 2; j++)
fprintf(DatF, "%10.4f ", 0.0);
fputs("\n",DatF);
}
fputs("\n",DatF);
}
}
if (forcefield & FF_TYPE_CLASS2) {
@ -302,19 +333,23 @@ void WriteDataFile(char *nameroot)
/* ATOMS */
fprintf(DatF, "Atoms\n\n");
if (hintflag) fputs("Atoms # full\n\n",DatF);
else fputs("Atoms\n\n",DatF);
for(k=0; k < total_no_atoms; k++) {
fprintf(DatF, " %6i %6i %3i %9.6f %15.9f %15.9f %15.9f %3i %3i %3i\n",
int typ = atoms[k].type;
fprintf(DatF," %6i %6i %3i %9.6f %15.9f %15.9f %15.9f %3i %3i %3i # %s\n",
k+1,
atoms[k].molecule,
atoms[k].type+1,
typ+1,
atoms[k].q,
atoms[k].x[0],
atoms[k].x[1],
atoms[k].x[2],
atoms[k].image[0],
atoms[k].image[1],
atoms[k].image[2]);
atoms[k].image[2],
atomtypes[typ].potential);
}
fputs("\n",DatF);