/***** This file is part of the Babel Program Copyright (C) 1992-96 W. Patrick Walters and Matthew T. Stahl All Rights Reserved All Rights Reserved For more information please contact : babel@mercury.aichem.arizona.edu -------------------------------------------------------------------------------- FILE : wrbalst.c AUTHOR(S) : Pat Walters DATE : 10-10-93 PURPOSE : Routines to write a Tinker XYZ file ******/ #include "bbltyp.h" int write_tinker(FILE *file1, ums_type *mol) { int i,j; char xyz_name[10]; char mm2_name[10]; int result; int type_name; fprintf(file1,"%6d %-20s\n",Atoms,Title); for(i = 1;i <= Atoms; i++) { result = get_output_type(i,"XYZ",Type(i),xyz_name,all_caps); result = get_output_type(i,"MM2",Type(i),mm2_name,dummy); type_name = atoi(mm2_name); type_name = update_mm2_types(mol,i,type_name); fprintf(file1,"%6d %2s %12.6f%12.6f%12.6f %5d", i, xyz_name, X(i), Y(i), Z(i), type_name); for (j = 0; j < Valence(i); j++) fprintf(file1,"%6d",Connection(i,j)); fprintf(file1,"\n"); } return(TRUE); }