1 /***** 2 This file is part of the Babel Program 3 Copyright (C) 1992-96 W. Patrick Walters and Matthew T. Stahl 4 All Rights Reserved 5 All Rights Reserved 6 All Rights Reserved 7 All Rights Reserved 8 9 For more information please contact : 10 11 babel@mercury.aichem.arizona.edu 12 -------------------------------------------------------------------------------- 13 14 FILE : wrpdb.c 15 AUTHOR(S) : Pat Walters 16 DATE : 1-93 17 PURPOSE : Routines to write a Brookhaven PDB type file. 18 19 ******/ 20 21 static int res_count = 1; 22 23 #include "bbltyp.h" 24 25 int write_dock_pdb(FILE * file1,ums_type * mol)26 write_dock_pdb(FILE *file1, ums_type *mol) 27 { 28 int i,j; 29 char type_name[5], padded_name[5]; 30 int result; 31 char the_res[5], dock_name[5]; 32 int dock_type; 33 int res_num; 34 35 fprintf(file1,"%-51s%-51s\n",Title,Title); 36 37 for (i = 1; i <= Atoms; i ++) 38 { 39 result = get_output_type(i,"XYZ",Type(i),type_name,all_caps); 40 result = get_output_type(i,"DOK",Type(i),dock_name,all_caps); 41 dock_type = atoi(dock_name); 42 43 strcpy(the_res,"UNK"); 44 sprintf(padded_name,"%2s",type_name); 45 strcpy(type_name,padded_name); 46 res_num = res_count; 47 48 fprintf(file1,"ATOM %4d %-5s%3s%3s%6d%9.3f%8.3f%8.3f%8.3f%8.3f%3d\n", 49 i, 50 type_name, 51 the_res, 52 "", 53 res_num, 54 X(i), 55 Y(i), 56 Z(i), 57 Charge(i), 58 0.0, 59 dock_type); 60 } 61 fprintf(file1,"TER\n"); 62 res_count++; 63 return(TRUE); 64 } 65 66 67 68 69 70 71 72