/*********************************************************************/
/*Program: whatiftopdb                                               */
/*Author: Ting Wang                                                  */ 
/*Email:  ting.wang@embl-heidelberg.de                               */
/*Institution: European Molecular Biology Laboratory                 */
/*Date: Nov, 2000                                                    */
/*Purpose: convert the WHATIF names of water to pdb format */
/*COMPILATION: cc -o whatiftopdb whatiftopdb.c             */
/*USAGE: >whatiftopdb protein.whatif.pdb protein.modif.pdb */

#include <stdio.h>
#include <string.h>

int main (
	int argc,         /* Number of args */
	char ** argv)     /* Arg list       */
{
	FILE *finput,*foutput;
        char line[120],newline[120];
	int mark=0;
       
        if((finput = fopen(argv[1] , "r"))==NULL)
	  {printf("Input file can not be opened .\n");exit(0);}
	if((foutput = fopen(argv[2], "w"))==NULL)
	  {printf("OUT File  can not be written .\n");exit(0);}

        while(fgets(line,100,finput)){/*printf("%s",line);*/
           if(strncmp(line+13,"H   HOH",7)==0)
           {  
              strncpy(newline,line,13);newline[13]='\0';
              
              if (mark==0) {strcat(newline,"H1  HOH"); mark=1;}
              else {strcat(newline,"H2  HOH"); mark=0;}
              
              strncat(newline,line+20,46);  
              fprintf(foutput,"%s\n",newline);
              
           }
           else fprintf(foutput,"%s",line); 
        }
	
        fclose(finput);
        fclose(foutput);

 return(1);
}