git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10663 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
390
tools/msi2lmp/src/WriteDataFile.c
Normal file
390
tools/msi2lmp/src/WriteDataFile.c
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@ -0,0 +1,390 @@
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/*
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* This function creates and writes the data file to be used with LAMMPS
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*/
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#include "msi2lmp.h"
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#include "Forcefield.h"
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#include <stdlib.h>
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void WriteDataFile(char *nameroot)
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{
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int i,j,k,m;
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char line[MAX_LINE_LENGTH];
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FILE *DatF;
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/* Open data file */
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sprintf(line,"%s.data",rootname);
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if (pflag > 0) {
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printf(" Writing LAMMPS data file %s.data",rootname);
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if (forcefield & FF_TYPE_CLASS1) puts(" for Class I force field");
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if (forcefield & FF_TYPE_CLASS2) puts(" for Class II force field");
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if (forcefield & FF_TYPE_OPLSAA) puts(" for OPLS-AA force field");
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}
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if ((DatF = fopen(line,"w")) == NULL ) {
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printf("Cannot open %s\n",line);
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exit(62);
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}
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if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) total_no_angle_angles = 0;
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fprintf(DatF, "LAMMPS data file from msi2lmp v3.8 for %s\n\n", nameroot);
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fprintf(DatF, " %6d atoms\n", total_no_atoms);
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fprintf(DatF, " %6d bonds\n", total_no_bonds);
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fprintf(DatF, " %6d angles\n",total_no_angles);
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fprintf(DatF, " %6d dihedrals\n", total_no_dihedrals);
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fprintf(DatF, " %6d impropers\n", total_no_oops+total_no_angle_angles);
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fputs("\n",DatF);
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fprintf(DatF, " %3d atom types\n", no_atom_types);
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if (no_bond_types > 0)
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fprintf(DatF, " %3d bond types\n", no_bond_types);
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if (no_angle_types> 0)
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fprintf(DatF, " %3d angle types\n", no_angle_types);
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if (no_dihedral_types > 0) fprintf (DatF," %3d dihedral types\n",
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no_dihedral_types);
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if (forcefield & FF_TYPE_CLASS1) {
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if (no_oop_types > 0)
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fprintf (DatF, " %3d improper types\n", no_oop_types);
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}
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if (forcefield & FF_TYPE_CLASS2) {
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if ((no_oop_types + no_angleangle_types) > 0)
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fprintf (DatF, " %3d improper types\n",
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no_oop_types + no_angleangle_types);
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}
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/* Modified by SLTM to print out triclinic box types 10/05/10 - lines 56-68 */
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if (TriclinicFlag == 0) {
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fputs("\n",DatF);
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fprintf(DatF, " %15.9f %15.9f xlo xhi\n", box[0][0], box[1][0]);
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fprintf(DatF, " %15.9f %15.9f ylo yhi\n", box[0][1], box[1][1]);
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fprintf(DatF, " %15.9f %15.9f zlo zhi\n", box[0][2], box[1][2]);
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} else {
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fputs("\n",DatF);
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fprintf(DatF, " %15.9f %15.9f xlo xhi\n", box[0][0], box[1][0]);
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fprintf(DatF, " %15.9f %15.9f ylo yhi\n", box[0][1], box[1][1]);
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fprintf(DatF, " %15.9f %15.9f zlo zhi\n", box[0][2], box[1][2]);
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fprintf(DatF, " %15.9f %15.9f %15.9f xy xz yz\n",box[2][0], box[2][1], box[2][2]);
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}
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/* MASSES */
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fprintf(DatF, "\nMasses\n\n");
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for(k=0; k < no_atom_types; k++)
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fprintf(DatF, " %3d %10.6f\n",k+1,atomtypes[k].mass);
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fputs("\n",DatF);
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/* COEFFICIENTS */
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fprintf(DatF,"Pair Coeffs\n\n");
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for (i=0; i < no_atom_types; i++) {
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fprintf(DatF, " %3i ", i+1);
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for ( j = 0; j < 2; j++)
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fprintf(DatF, "%14.10f ", atomtypes[i].params[j]);
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fputs("\n",DatF);
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}
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fputs("\n",DatF);
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if (no_bond_types > 0) {
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m = 0;
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if (forcefield & FF_TYPE_CLASS1) m = 2;
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if (forcefield & FF_TYPE_OPLSAA) m = 2;
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if (forcefield & FF_TYPE_CLASS2) m = 4;
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fprintf(DatF,"Bond Coeffs\n\n");
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for (i=0; i < no_bond_types; i++) {
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fprintf(DatF, "%3i ", i+1);
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for ( j = 0; j < m; j++)
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fprintf(DatF, "%10.4f ", bondtypes[i].params[j]);
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fputs("\n",DatF);
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}
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fputs("\n",DatF);
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}
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if (no_angle_types > 0) {
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m = 0;
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if (forcefield & FF_TYPE_CLASS1) m = 2;
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if (forcefield & FF_TYPE_OPLSAA) m = 2;
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if (forcefield & FF_TYPE_CLASS2) m = 4;
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fprintf(DatF,"Angle Coeffs\n\n");
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for (i=0; i < no_angle_types; i++) {
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fprintf(DatF, "%3i ", i+1);
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for ( j = 0; j < m; j++)
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fprintf(DatF, "%10.4f ", angletypes[i].params[j]);
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fputs("\n",DatF);
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}
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fputs("\n",DatF);
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}
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if (no_dihedral_types > 0) {
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if (forcefield & FF_TYPE_CLASS1) {
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fprintf(DatF,"Dihedral Coeffs\n\n");
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for (i=0; i < no_dihedral_types; i++)
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fprintf(DatF, "%3i %10.4f %3i %3i\n", i+1,
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dihedraltypes[i].params[0],
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(int) dihedraltypes[i].params[1],
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(int) dihedraltypes[i].params[2]);
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} else if (forcefield & FF_TYPE_OPLSAA) {
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fprintf(DatF,"Dihedral Coeffs\n\n");
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for (i=0; i < no_dihedral_types; i++) {
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fprintf(DatF, "%3i",i+1);
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for ( j = 0; j < 4; j++)
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fprintf(DatF, " %10.4f",dihedraltypes[i].params[j]);
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fputs("\n",DatF);
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}
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} else if (forcefield & FF_TYPE_CLASS2) {
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fprintf(DatF,"Dihedral Coeffs\n\n");
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for (i=0; i < no_dihedral_types; i++) {
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fprintf(DatF, "%3i",i+1);
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for ( j = 0; j < 6; j++)
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fprintf(DatF, " %10.4f",dihedraltypes[i].params[j]);
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fputs("\n",DatF);
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}
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}
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fputs("\n",DatF);
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}
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if (forcefield & FF_TYPE_CLASS1) {
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if (no_oop_types > 0) {
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/* cvff improper coeffs are: type K0 d n */
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fprintf(DatF,"Improper Coeffs\n\n");
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for (i=0; i < no_oop_types; i++) {
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fprintf(DatF,"%5i %10.4f %3i %3i\n",i+1,
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ooptypes[i].params[0], (int) ooptypes[i].params[1],
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(int) ooptypes[i].params[2]);
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}
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fputs("\n",DatF);
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}
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} else if (forcefield & FF_TYPE_OPLSAA) {
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if (no_oop_types > 0) {
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/* opls improper coeffs are like cvff: type K0 d(=-1) n(=2) */
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fprintf(DatF,"Improper Coeffs\n\n");
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for (i=0; i < no_oop_types; i++) {
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fprintf(DatF,"%5i %10.4f %3i %3i\n",i+1,
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ooptypes[i].params[0], (int) ooptypes[i].params[1],
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(int) ooptypes[i].params[2]);
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}
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fputs("\n",DatF);
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}
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} else if (forcefield & FF_TYPE_CLASS2) {
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if ((no_oop_types + no_angleangle_types) > 0) {
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fprintf(DatF,"Improper Coeffs\n\n");
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for (i=0; i < no_oop_types; i++) {
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fprintf(DatF, "%3i ", i+1);
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for ( j = 0; j < 2; j++)
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fprintf(DatF, "%10.4f ", ooptypes[i].params[j]);
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fputs("\n",DatF);
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}
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for (i=0; i < no_angleangle_types; i++) {
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fprintf(DatF, "%3i ", i+no_oop_types+1);
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for ( j = 0; j < 2; j++)
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fprintf(DatF, "%10.4f ", 0.0);
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fputs("\n",DatF);
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}
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fputs("\n",DatF);
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}
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}
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if (forcefield & FF_TYPE_CLASS2) {
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if (no_angle_types > 0) {
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fprintf(DatF,"BondBond Coeffs\n\n");
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for (i=0; i < no_angle_types; i++) {
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fprintf(DatF, "%3i ", i+1);
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for ( j = 0; j < 3; j++)
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fprintf(DatF, "%10.4f ", angletypes[i].bondbond_cross_term[j]);
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fputs("\n",DatF);
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}
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fputs("\n",DatF);
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fprintf(DatF,"BondAngle Coeffs\n\n");
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for (i=0; i < no_angle_types; i++) {
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fprintf(DatF, "%3i ", i+1);
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for ( j = 0; j < 4; j++)
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fprintf(DatF, "%10.4f ",angletypes[i].bondangle_cross_term[j]);
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fputs("\n",DatF);
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}
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fputs("\n",DatF);
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}
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if ((no_oop_types+no_angleangle_types) > 0) {
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fprintf(DatF,"AngleAngle Coeffs\n\n");
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for (i=0; i < no_oop_types; i++) {
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fprintf(DatF, "%3i ", i+1);
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for ( j = 0; j < 6; j++)
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fprintf(DatF, "%10.4f ", ooptypes[i].angleangle_params[j]);
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fputs("\n",DatF);
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}
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for (i=0; i < no_angleangle_types; i++) {
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fprintf(DatF, "%3i ", i+no_oop_types+1);
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for ( j = 0; j < 6; j++)
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fprintf(DatF, "%10.4f ", angleangletypes[i].params[j]);
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fputs("\n",DatF);
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}
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fputs("\n",DatF);
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}
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if (no_dihedral_types > 0) {
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fprintf(DatF,"AngleAngleTorsion Coeffs\n\n");
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for (i=0; i < no_dihedral_types; i++) {
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fprintf(DatF, "%3i ", i+1);
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for ( j = 0; j < 3; j++)
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fprintf(DatF,"%10.4f ",
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dihedraltypes[i].angleangledihedral_cross_term[j]);
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fputs("\n",DatF);
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}
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fputs("\n",DatF);
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fprintf(DatF,"EndBondTorsion Coeffs\n\n");
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for (i=0; i < no_dihedral_types; i++) {
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fprintf(DatF, "%i ", i+1);
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for ( j = 0; j < 8; j++)
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fprintf(DatF, "%10.4f ",
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dihedraltypes[i].endbonddihedral_cross_term[j]);
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fputs("\n",DatF);
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}
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fputs("\n",DatF);
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fprintf(DatF,"MiddleBondTorsion Coeffs\n\n");
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for (i=0; i < no_dihedral_types; i++) {
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fprintf(DatF, "%3i ", i+1);
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for ( j = 0; j < 4; j++)
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fprintf(DatF,"%10.4f ",
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dihedraltypes[i].midbonddihedral_cross_term[j]);
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fputs("\n",DatF);
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}
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fputs("\n",DatF);
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fprintf(DatF,"BondBond13 Coeffs\n\n");
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for (i=0; i < no_dihedral_types; i++) {
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fprintf(DatF, "%3i ", i+1);
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for ( j = 0; j < 3; j++)
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fprintf(DatF, "%10.4f ",
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dihedraltypes[i].bond13_cross_term[j]);
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fputs("\n",DatF);
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}
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fputs("\n",DatF);
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fprintf(DatF,"AngleTorsion Coeffs\n\n");
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for (i=0; i < no_dihedral_types; i++) {
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fprintf(DatF, "%3i ", i+1);
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for ( j = 0; j < 8; j++)
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fprintf(DatF, "%10.4f ",
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dihedraltypes[i].angledihedral_cross_term[j]);
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fputs("\n",DatF);
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}
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fputs("\n",DatF);
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}
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}
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/*--------------------------------------------------------------------*/
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/* ATOMS */
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fprintf(DatF, "Atoms\n\n");
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for(k=0; k < total_no_atoms; k++) {
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fprintf(DatF, " %6i %6i %3i %9.6f %15.9f %15.9f %15.9f %3i %3i %3i\n",
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k+1,
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atoms[k].molecule,
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atoms[k].type+1,
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atoms[k].q,
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atoms[k].x[0],
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atoms[k].x[1],
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atoms[k].x[2],
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atoms[k].image[0],
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atoms[k].image[1],
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atoms[k].image[2]);
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}
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fputs("\n",DatF);
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/***** BONDS *****/
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if (total_no_bonds > 0) {
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fprintf(DatF, "Bonds\n\n");
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for(k=0; k < total_no_bonds; k++)
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fprintf(DatF, "%6i %3i %6i %6i\n",k+1,
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bonds[k].type+1,
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bonds[k].members[0]+1,
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bonds[k].members[1]+1);
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fputs("\n",DatF);
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}
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/***** ANGLES *****/
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if (total_no_angles > 0) {
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fprintf(DatF, "Angles\n\n");
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for(k=0; k < total_no_angles; k++)
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fprintf(DatF, "%6i %3i %6i %6i %6i\n",k+1,
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angles[k].type+1,
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angles[k].members[0]+1,
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angles[k].members[1]+1,
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angles[k].members[2]+1);
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fputs("\n",DatF);
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}
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/***** TORSIONS *****/
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if (total_no_dihedrals > 0) {
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fprintf(DatF,"Dihedrals\n\n");
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for(k=0; k < total_no_dihedrals; k++)
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fprintf(DatF, "%6i %3i %6i %6i %6i %6i\n",k+1,
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dihedrals[k].type+1,
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dihedrals[k].members[0]+1,
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dihedrals[k].members[1]+1,
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dihedrals[k].members[2]+1,
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dihedrals[k].members[3]+1);
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fputs("\n",DatF);
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}
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/***** OUT-OF-PLANES *****/
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if (total_no_oops+total_no_angle_angles > 0) {
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fprintf(DatF,"Impropers\n\n");
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for (k=0; k < total_no_oops; k++)
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fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n", k+1,
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oops[k].type+1,
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oops[k].members[0]+1,
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oops[k].members[1]+1,
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oops[k].members[2]+1,
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oops[k].members[3]+1);
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if (forcefield & FF_TYPE_CLASS2) {
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for (k=0; k < total_no_angle_angles; k++)
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fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n",k+total_no_oops+1,
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angleangles[k].type+no_oop_types+1,
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angleangles[k].members[0]+1,
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angleangles[k].members[1]+1,
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angleangles[k].members[2]+1,
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angleangles[k].members[3]+1);
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}
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fputs("\n",DatF);
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}
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/* Close data file */
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if (fclose(DatF) !=0) {
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printf("Error closing %s.lammps05\n", rootname);
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exit(61);
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}
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}
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