/*
This program calculates for each residu the difference of G when the protein is at the membran and when it is translocated in the solvant.
This program works with the charmm output file. To use it you will have to extract the data given by the eef1 print command and then take the residu number and the G value in a separate file wich will be analazed here.
*/


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

int main(int argc, char **argv){
	
	if(argc!=2){
		printf("Usage: ./e1.o filename\n");
		exit(1);
	}

	char *filename=argv[1];
	int nbres=19;		/* number of residu */
	int nbstep=6000; 	/* number of step x 2 */
	int nbatom=139; 	/* number of atoms per step wich contibutes in the terms of the binding energy */
	float G[nbstep][nbres];
	float GmeanAtMembran[nbres];
	float GmeanInWater[nbres];
	int resNumber=0;
	float val=0.0;
	int i,j;
	int step=0;
	int ind=0;

	for(i=0;i<nbstep;i++){
		for(j=0;j<nbres;j++){
			G[i][j]=0.0;
		}
	}
	
	for(i=0;i<nbres;i++){
		GmeanAtMembran[nbres]=0.0;
	}	
	for(i=0;i<nbres;i++){
		GmeanInWater[nbres]=0.0;
	}
	FILE *file;

	file=fopen(filename, "r");
	assert(file!=NULL);
	
	while(!feof(file)){
		/*
		At each step the G value of each atom is summed to get the contribution per residu.
		*/
		fscanf(file, "%d\t", &resNumber);
		fscanf(file, "%f\n", & val);
		G[step][resNumber-1]=G[step][resNumber-1]+val;
		ind++;
		if(ind==nbatom){step++;ind=0;}
		//printf("%d\n",ind);
		
	}
	
	fclose(file);
/*
	for(i=0;i<nbstep;i++){
		for(j=0;j<nbres;j++){
			printf("%5.3f\t",G[i][j]);
		}
		printf("\n");
	}

*/	
	for(i=0;i<nbres;i++){
		for(j=0;j<nbstep;j=j+2){
			GmeanAtMembran[i]=GmeanAtMembran[i]+G[j][i];
			GmeanInWater[i]=GmeanInWater[i]+G[j+1][i];
			//printf("%.3f\n",);
		}
	}
	
	for(i=0;i<nbres;i++){
		GmeanAtMembran[i]=GmeanAtMembran[i]/3000.0;
		GmeanInWater[i]=GmeanInWater[i]/3000.0;
		printf("%.3f\n",GmeanAtMembran[i]-GmeanInWater[i]);

	}

	return 0;
}