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WriteDataFile.c
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Sun, Oct 20, 03:05

WriteDataFile.c
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/*
* This function creates and writes the data file to be used with LAMMPS
*/
#include "Msi2LMP2.h"
#include "Forcefield.h"
void WriteDataFile(FILE *DatF,char *nameroot,int forcefield)
{
int i,j,k,m;
char line[MAX_LINE_LENGTH];
if (forcefield == 1) total_no_angle_angles = 0;
fprintf(DatF, "LAMMPS data file for %s\n\n", nameroot);
fprintf(DatF, " %6d atoms\n", total_no_atoms);
fprintf(DatF, " %6d bonds\n", total_no_bonds);
fprintf(DatF, " %6d angles\n",total_no_angles);
fprintf(DatF, " %6d dihedrals\n", total_no_dihedrals);
fprintf(DatF, " %6d impropers\n", total_no_oops+total_no_angle_angles);
fprintf(DatF, "\n");
fprintf(DatF, " %3d atom types\n", no_atom_types);
if (no_bond_types > 0)
fprintf(DatF, " %3d bond types\n", no_bond_types);
if (no_angle_types> 0)
fprintf(DatF, " %3d angle types\n", no_angle_types);
if (no_dihedral_types > 0) fprintf (DatF," %3d dihedral types\n",
no_dihedral_types);
if (forcefield > 1) {
if ((no_oop_types + no_angleangle_types) > 0)
fprintf (DatF, " %3d improper types\n",
no_oop_types + no_angleangle_types);
}
else {
if (no_oop_types > 0)
fprintf (DatF, " %3d improper types\n", no_oop_types);
}
fprintf(DatF, "\n");
fprintf(DatF, " %15.9f %15.9f xlo xhi\n", pbc[0], pbc[3]);
fprintf(DatF, " %15.9f %15.9f ylo yhi\n", pbc[1], pbc[4]);
fprintf(DatF, " %15.9f %15.9f zlo zhi\n", pbc[2], pbc[5]);
/* MASSES */
fprintf(DatF, "\nMasses\n\n");
for(k=0; k < no_atom_types; k++)
fprintf(DatF, " %3d %10.6f\n",k+1,atomtypes[k].mass);
fprintf(DatF, "\n");
/* COEFFICIENTS */
fprintf(DatF,"Nonbond Coeffs\n\n");
for (i=0; i < no_atom_types; i++) {
fprintf(DatF, " %3i ", i+1);
for ( j = 0; j < 2; j++)
fprintf(DatF, "%14.10f ", atomtypes[i].params[j]);
fprintf(DatF, "\n");
}
fprintf(DatF, "\n");
if (no_bond_types > 0) {
if (forcefield == 1) m = 2;
if (forcefield == 2) m = 4;
fprintf(DatF,"Bond Coeffs\n\n");
for (i=0; i < no_bond_types; i++) {
fprintf(DatF, "%3i ", i+1);
for ( j = 0; j < m; j++)
fprintf(DatF, "%10.4f ", bondtypes[i].params[j]);
fprintf(DatF,"\n");
}
fprintf(DatF, "\n");
}
if (no_angle_types > 0) {
if (forcefield == 1) m = 2;
if (forcefield == 2) m = 4;
fprintf(DatF,"Angle Coeffs\n\n");
for (i=0; i < no_angle_types; i++) {
fprintf(DatF, "%3i ", i+1);
for ( j = 0; j < m; j++)
fprintf(DatF, "%10.4f ", angletypes[i].params[j]);
fprintf(DatF,"\n");
}
fprintf(DatF, "\n");
}
if (no_dihedral_types > 0) {
if (forcefield == 1) m = 3;
if (forcefield == 2) m = 6;
fprintf(DatF,"Dihedral Coeffs\n\n");
for (i=0; i < no_dihedral_types; i++) {
fprintf(DatF, "%3i ", i+1);
for ( j = 0; j < m; j++)
fprintf(DatF, "%10.4f ", dihedraltypes[i].params[j]);
fprintf(DatF,"\n");
}
fprintf(DatF, "\n");
}
if (forcefield == 1) {
if (no_oop_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 < 3; j++)
fprintf(DatF, "%10.4f ", ooptypes[i].params[j]);
fprintf(DatF, "\n");
}
fprintf(DatF, "\n");
}
}
else if (forcefield == 2) {
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]);
fprintf(DatF, "\n");
}
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);
fprintf(DatF, "\n");
}
fprintf(DatF, "\n");
}
}
if (forcefield == 2) {
if (no_angle_types > 0) {
fprintf(DatF,"BondBond Coeffs\n\n");
for (i=0; i < no_angle_types; i++) {
fprintf(DatF, "%3i ", i+1);
for ( j = 0; j < 3; j++)
fprintf(DatF, "%10.4f ", angletypes[i].bondbond_cross_term[j]);
fprintf(DatF, "\n");
}
fprintf(DatF, "\n");
fprintf(DatF,"BondAngle Coeffs\n\n");
for (i=0; i < no_angle_types; i++) {
fprintf(DatF, "%3i ", i+1);
for ( j = 0; j < 4; j++)
fprintf(DatF, "%10.4f ",angletypes[i].bondangle_cross_term[j]);
fprintf(DatF, "\n");
}
fprintf(DatF, "\n");
}
if ((no_oop_types+no_angleangle_types) > 0) {
fprintf(DatF,"AngleAngle Coeffs\n\n");
for (i=0; i < no_oop_types; i++) {
fprintf(DatF, "%3i ", i+1);
for ( j = 0; j < 6; j++)
fprintf(DatF, "%10.4f ", ooptypes[i].angleangle_params[j]);
fprintf(DatF, "\n");
}
for (i=0; i < no_angleangle_types; i++) {
fprintf(DatF, "%3i ", i+no_oop_types+1);
for ( j = 0; j < 6; j++)
fprintf(DatF, "%10.4f ", angleangletypes[i].params[j]);
fprintf(DatF, "\n");
}
fprintf(DatF, "\n");
}
if (no_dihedral_types > 0) {
fprintf(DatF,"AngleAngleTorsion Coeffs\n\n");
for (i=0; i < no_dihedral_types; i++) {
fprintf(DatF, "%3i ", i+1);
for ( j = 0; j < 3; j++)
fprintf(DatF,"%10.4f ",
dihedraltypes[i].angleangledihedral_cross_term[j]);
fprintf(DatF, "\n");
}
fprintf(DatF, "\n");
fprintf(DatF,"EndBondTorsion Coeffs\n\n");
for (i=0; i < no_dihedral_types; i++) {
fprintf(DatF, "%i ", i+1);
for ( j = 0; j < 8; j++)
fprintf(DatF, "%10.4f ",
dihedraltypes[i].endbonddihedral_cross_term[j]);
fprintf(DatF, "\n");
}
fprintf(DatF, "\n");
fprintf(DatF,"MiddleBondTorsion 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].midbonddihedral_cross_term[j]);
fprintf(DatF, "\n");
}
fprintf(DatF, "\n");
fprintf(DatF,"BondBond13 Coeffs\n\n");
for (i=0; i < no_dihedral_types; i++) {
fprintf(DatF, "%3i ", i+1);
for ( j = 0; j < 3; j++)
fprintf(DatF, "%10.4f ",
dihedraltypes[i].bond13_cross_term[j]);
fprintf(DatF, "\n");
}
fprintf(DatF, "\n");
fprintf(DatF,"AngleTorsion Coeffs\n\n");
for (i=0; i < no_dihedral_types; i++) {
fprintf(DatF, "%3i ", i+1);
for ( j = 0; j < 8; j++)
fprintf(DatF, "%10.4f ",
dihedraltypes[i].angledihedral_cross_term[j]);
fprintf(DatF, "\n");
}
fprintf(DatF, "\n");
}
}
/*--------------------------------------------------------------------*/
/* ATOMS */
fprintf(DatF, "Atoms\n\n");
for(k=0; k < total_no_atoms; k++) {
fprintf(DatF, " %6i %6i %3i %9.6f %15.9f %15.9f %15.9f\n",
k+1,
atoms[k].molecule,
atoms[k].type+1,
atoms[k].q,
atoms[k].x[0],
atoms[k].x[1],
atoms[k].x[2]);
}
fprintf(DatF, "\n");
/***** BONDS *****/
if (total_no_bonds > 0) {
fprintf(DatF, "Bonds\n\n");
for(k=0; k < total_no_bonds; k++)
fprintf(DatF, "%6i %3i %6i %6i\n",k+1,
bonds[k].type+1,
bonds[k].members[0]+1,
bonds[k].members[1]+1);
fprintf(DatF,"\n");
}
/***** ANGLES *****/
if (total_no_angles > 0) {
fprintf(DatF, "Angles\n\n");
for(k=0; k < total_no_angles; k++)
fprintf(DatF, "%6i %3i %6i %6i %6i\n",k+1,
angles[k].type+1,
angles[k].members[0]+1,
angles[k].members[1]+1,
angles[k].members[2]+1);
fprintf(DatF, "\n");
}
/***** TORSIONS *****/
if (total_no_dihedrals > 0) {
fprintf(DatF,"Dihedrals\n\n");
for(k=0; k < total_no_dihedrals; k++)
fprintf(DatF, "%6i %3i %6i %6i %6i %6i\n",k+1,
dihedrals[k].type+1,
dihedrals[k].members[0]+1,
dihedrals[k].members[1]+1,
dihedrals[k].members[2]+1,
dihedrals[k].members[3]+1);
fprintf(DatF, "\n");
}
/***** OUT-OF-PLANES *****/
if (total_no_oops+total_no_angle_angles > 0) {
fprintf(DatF,"Impropers\n\n");
for (k=0; k < total_no_oops; k++)
fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n", k+1,
oops[k].type+1,
oops[k].members[0]+1,
oops[k].members[1]+1,
oops[k].members[2]+1,
oops[k].members[3]+1);
if (forcefield == 2) {
for (k=0; k < total_no_angle_angles; k++)
fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n",k+total_no_oops+1,
angleangles[k].type+no_oop_types+1,
angleangles[k].members[0]+1,
angleangles[k].members[1]+1,
angleangles[k].members[2]+1,
angleangles[k].members[3]+1);
}
fprintf(DatF, "\n");
}
}

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