/*********************************************************************/
/*Program: elect                                                     */
/*Author: Ting Wang                                                  */ 
/*Email:  ting.wang@embl-heidelberg.de                               */
/*Institution: European Molecular Biology Laboratory                 */
/*Date: Feb, 2001                                                    */
/*Purpose: calculate the elec energy between the inhibitor and each protein*/
/*residue and the total elec energy between the inhibitor and the protein*/
/*for use in UHBD */
/*COMPILATION: cc -o elect elect.c -lm */
/*USAGE:   >elect input_file1 input_file2 output_file */
/*EXAMPLE: >elect complex.phi protein.qcd complex.elect */

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

int main (
	int argc,         /* Number of args */
	char ** argv)     /* Arg list       */
{
	FILE  *fin1,*fin2,*fout;
        char  line1[120],line2[120];
        float c,phi,sum=0.0,total=0.0;
        int   nres,oldnres=1; 

/* fin1: phi.out , fin2: oppa.qcd */
 
        if((fin1 = fopen(argv[1] , "r"))==NULL)
	  {printf("Input file 1 can not be opened .\n");exit(0);}
        if((fin2 = fopen(argv[2] , "r"))==NULL)
	  {printf("Input file 2 can not be opened .\n");exit(0);}
	if((fout = fopen(argv[3], "w"))==NULL)
	  {printf("OUT File  can not be written .\n");exit(0);}

        while(fgets(line1,100,fin1)){
              sscanf(line1+20,"%d",);/* get the res number */
	      sscanf(line1+62,"%g",); /* get the phi value */ 
              fgets(line2,100,fin2); sscanf(line2+45,"%f",); /* get the bn atomic charge */
              if (nres > oldnres) 
              {
                 fprintf(fout,"%4d %12.6f\n",oldnres,sum);  
                 total=total+sum;sum=0.0; oldnres=nres; 
              }
              sum+=phi*c; 
        }/*end of while line1 */
       fprintf(fout,"%d %12.6f\n",nres,sum);  
       total=total+sum;

       fprintf(fout,"total elect energy is  %g\n",total);  

        fclose(fin1);
        fclose(fin2);
        fclose(fout);

 return(1);
}