/***** 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 : wrmopac.c AUTHOR(S) : Pat Walters (slightly modified by A. Parrill 7/94) DATE : 11-92 PURPOSE : Routines to write a MOPAC cartesian coordinate input file ******/ #include "bbltyp.h" int write_mopac(FILE *file1, ums_type *mol) { int i; char type_name[5]; fprintf(file1,"%s\n",OutputKeywords); fprintf(file1,"%s\n",OutfileName); fprintf(file1,"%s\n",Title); for(i = 1;i <= Atoms; i++) { get_output_type(i,"XYZ",Type(i),type_name,all_caps); fprintf(file1,"%-3s%8.5f 1 %8.5f 1 %8.5f 1\n", type_name, X(i), Y(i), Z(i)); } return(TRUE); }