/***** 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 All Rights Reserved All Rights Reserved For more information please contact : babel@mercury.aichem.arizona.edu ------------------------------------------------------------------------------ FILE : wrxyz.c AUTHOR(S) : Pat Walters DATE : 11-92 PURPOSE : Routines to write an XYZ file as used by the Xmol program from MSC ******/ #include "bbltyp.h" int write_xyz(FILE *file1, ums_type *mol) { int i; char type_name[5]; int result; fprintf(file1,"%d\n",Atoms); fprintf(file1,"%s\t%15.7f\n",Title,Energy); for(i = 1;i <= Atoms; i++) { result = get_output_type(i,"XYZ",Type(i),type_name,all_caps); fprintf(file1,"%3s%15.5f%15.5f%15.5f\n", type_name, X(i), Y(i), Z(i)); } return(TRUE); }