/***** 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 : wrchdrw.c AUTHOR(S) : Pat Walters DATE : 1-10-92 PURPOSE : Routines to write a ChemDraw connection table ******/ #include "bbltyp.h" int write_chem_draw(FILE *file1, ums_type *mol) { int i; char type_name[5]; int result; char axis; /* axis = OutputKeywords[0]; */ axis = 'x'; fprintf(file1,"%s\n",Title); fprintf(file1," %d %d\n",Atoms,Bonds); for(i = 1;i <= Atoms; i++) { result = get_output_type(i,"XYZ",Type(i),type_name,all_caps); switch(axis) { case 'x': fprintf(file1," %9.4f %9.4f 0.0000 %-1s\n", Y(i), Z(i), type_name); break; case 'y': fprintf(file1," %9.4f %9.4f 0.0000 %-1s\n", X(i), Z(i), type_name); break; case 'z': fprintf(file1," %9.4f %9.4f 0.0000 %-1s\n", X(i), Y(i), type_name); break; default : { fprintf(file1," %9.4f %9.4f %9.4f %-5s\n", X(i), Y(i), Z(i), type_name); } } } for(i = 0;i < Bonds; i++) { fprintf(file1,"%3d%3d%3d%3d\n", Start(i), End(i), Bond_order(i),1); } return(TRUE); }