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lammps/tools/msi2lmp/src/WriteDataFile.c
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WriteDataFile.c
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/*
* This function creates and writes the data file to be used with LAMMPS
*/
#include "msi2lmp.h"
#include "Forcefield.h"
#include <stdlib.h>
void WriteDataFile(char *nameroot)
{
int i,j,k,m;
char line[MAX_LINE_LENGTH];
FILE *DatF;
/* Open data file */
sprintf(line,"%s.data",rootname);
if (pflag > 0) {
printf(" Writing LAMMPS data file %s.data",rootname);
if (forcefield & FF_TYPE_CLASS1) puts(" for Class I force field");
if (forcefield & FF_TYPE_CLASS2) puts(" for Class II force field");
if (forcefield & FF_TYPE_OPLSAA) puts(" for OPLS-AA force field");
}
if ((DatF = fopen(line,"w")) == NULL ) {
printf("Cannot open %s\n",line);
exit(62);
}
if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) total_no_angle_angles = 0;
fprintf(DatF, "LAMMPS data file. msi2lmp " MSI2LMP_VERSION
" / CGCMM 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);
fputs("\n",DatF);
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 & FF_TYPE_CLASS1) {
if (no_oop_types > 0)
fprintf (DatF, " %3d improper types\n", no_oop_types);
}
if (forcefield & FF_TYPE_CLASS2) {
if ((no_oop_types + no_angleangle_types) > 0)
fprintf (DatF, " %3d improper types\n",
no_oop_types + no_angleangle_types);
}
/* Modified by SLTM to print out triclinic box types 10/05/10 - lines 56-68 */
if (TriclinicFlag == 0) {
fputs("\n",DatF);
fprintf(DatF, " %15.9f %15.9f xlo xhi\n", box[0][0], box[1][0]);
fprintf(DatF, " %15.9f %15.9f ylo yhi\n", box[0][1], box[1][1]);
fprintf(DatF, " %15.9f %15.9f zlo zhi\n", box[0][2], box[1][2]);
} else {
fputs("\n",DatF);
fprintf(DatF, " %15.9f %15.9f xlo xhi\n", box[0][0], box[1][0]);
fprintf(DatF, " %15.9f %15.9f ylo yhi\n", box[0][1], box[1][1]);
fprintf(DatF, " %15.9f %15.9f zlo zhi\n", box[0][2], box[1][2]);
fprintf(DatF, " %15.9f %15.9f %15.9f xy xz yz\n",box[2][0], box[2][1], box[2][2]);
}
/* 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);
fputs("\n",DatF);
/* COEFFICIENTS */
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++)
fprintf(DatF, "%14.10f ", atomtypes[i].params[j]);
fputs("\n",DatF);
}
fputs("\n",DatF);
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;
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++)
fprintf(DatF, "%10.4f ", bondtypes[i].params[j]);
fputs("\n",DatF);
}
fputs("\n",DatF);
}
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;
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++)
fprintf(DatF, "%10.4f ", angletypes[i].params[j]);
fputs("\n",DatF);
}
fputs("\n",DatF);
}
if (no_dihedral_types > 0) {
fputs("Dihedral Coeffs",DatF);
if (forcefield & FF_TYPE_CLASS1) {
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]);
} else if (forcefield & FF_TYPE_OPLSAA) {
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]);
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);
}
}
fputs("\n",DatF);
}
if (forcefield & FF_TYPE_CLASS1) {
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);
}
} else if (forcefield & FF_TYPE_OPLSAA) {
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);
}
} else if (forcefield & FF_TYPE_CLASS2) {
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);
}
}
if (forcefield & FF_TYPE_CLASS2) {
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]);
fputs("\n",DatF);
}
fputs("\n",DatF);
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]);
fputs("\n",DatF);
}
fputs("\n",DatF);
}
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]);
fputs("\n",DatF);
}
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]);
fputs("\n",DatF);
}
fputs("\n",DatF);
}
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]);
fputs("\n",DatF);
}
fputs("\n",DatF);
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]);
fputs("\n",DatF);
}
fputs("\n",DatF);
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]);
fputs("\n",DatF);
}
fputs("\n",DatF);
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]);
fputs("\n",DatF);
}
fputs("\n",DatF);
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]);
fputs("\n",DatF);
}
fputs("\n",DatF);
}
}
/*--------------------------------------------------------------------*/
/* ATOMS */
if (hintflag) fputs("Atoms # full\n\n",DatF);
else fputs("Atoms\n\n",DatF);
for(k=0; k < total_no_atoms; k++) {
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,
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],
atomtypes[typ].potential);
}
fputs("\n",DatF);
/***** 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);
fputs("\n",DatF);
}
/***** 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);
fputs("\n",DatF);
}
/***** 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);
fputs("\n",DatF);
}
/***** 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 & FF_TYPE_CLASS2) {
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);
}
fputs("\n",DatF);
}
/* Close data file */
if (fclose(DatF) !=0) {
printf("Error closing %s.lammps05\n", rootname);
exit(61);
}
}
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