#include<stdio.h>
#include<stdlib.h>
#include<math.h>
#include<string.h>
#define NS 300
#define NA 1000
double x[NA],y[NA],z[NA], x2[NA],y2[NA],z2[NA],x3[NA],y3[NA],z3[NA],q[NA],q2[NA],q3[NA];
char an[NA][10],an2[NA][10];
FILE *f1, *f2, *f3;
char s[NS],fn1[NS],fn2[NS],fn3[NS],str[]="Electrostatic Properties Using The SCF Density";
int na,k,na2;
main(int ks, char *ss[])
{
//printf("ks=%d\n",ks);
if(ks<2)
{printf("Add a file name of the output g03 file to the command string!\n"); exit(1);}
strcpy(fn1,ss[1]);
if((f1=fopen(fn1,"rt"))==NULL){printf("Can not open %s file to read!\n",fn1);exit(1);}
//printf("%s file is opened!\n",fn1);
if(ks<3)
{printf("Add an another output g03 file to the command string!\n"); exit(1);}
strcpy(fn2,ss[2]);
if((f2=fopen(fn2,"rt"))==NULL){printf("Can not open %s file to read!\n",fn2);exit(1);}
//printf("%s file is opened!\n",fn2);
while(!feof(f1))
{
fgets(s,NS,f1); if(feof(f1) )break;
if(strstr(s,str)!=NULL)
{
/*printf("%s",s);*/
fgets(s,NS,f1); /*printf("%s",s);*/ if(feof(f1) )break;
fgets(s,NS,f1); /*printf("%s",s);*/ if(feof(f1) )break;
fgets(s,NS,f1); /*printf("%s",s);*/ if(feof(f1) )break;
int i=0;
while(!feof(f1))
{
fgets(s,NS,f1); /*printf("%s",s);*/ if(feof(f1) )break;
if(strstr(s,"Atomic Center")==NULL) break;
sscanf(s+31, "%lg %lg %lg", &x[i],&y[i],&z[i]);
/*printf("%s",s);*/
//printf("%g %g %g\n",x[i],y[i],z[i]);
i++;
}
//printf("%d\n",i);
na=i;
fgets(s,NS,f1); /*printf("%s",s);*/ if(feof(f1) )break;
fgets(s,NS,f1); /*printf("%s",s);*/ if(feof(f1) )break;
fgets(s,NS,f1); /*printf("%s",s);*/ if(feof(f1) )break;
fgets(s,NS,f1); /*printf("%s",s);*/ if(feof(f1) )break;
for(int i=0;i<na;i++)
{
fgets(s,NS,f1); /*printf("%s",s);*/ if(feof(f1) )break;
sscanf(s,"%d %s %lg", &k,an[i],&q[i] );
//printf("%d %s %g\n",k,an[i],q[i]);
if(k!=(i+1)){printf("Error in Control!");exit(1);}
}
}
}
while(!feof(f2))
{
fgets(s,NS,f2); if(feof(f2) )break;
if(strstr(s,str)!=NULL)
{
/*printf("%s",s);*/
fgets(s,NS,f2); /*printf("%s",s);*/ if(feof(f2) )break;
fgets(s,NS,f2); /*printf("%s",s);*/ if(feof(f2) )break;
fgets(s,NS,f2); /*printf("%s",s);*/ if(feof(f2) )break;
int i=0;
while(!feof(f2))
{
fgets(s,NS,f2); /*printf("%s",s);*/ if(feof(f2) )break;
if(strstr(s,"Atomic Center")==NULL) break;
sscanf(s+31, "%lg %lg %lg", &x2[i],&y2[i],&z2[i]);
/*printf("%s",s);*/
//printf("%g %g %g\n",x2[i],y2[i],z2[i]);
i++;
}
//printf("%d\n",i);
na2=i;
fgets(s,NS,f2); /*printf("%s",s);*/ if(feof(f2) )break;
fgets(s,NS,f2); /*printf("%s",s);*/ if(feof(f2) )break;
fgets(s,NS,f2); /*printf("%s",s);*/ if(feof(f2) )break;
fgets(s,NS,f2); /*printf("%s",s);*/ if(feof(f2) )break;
for(int i=0;i<na2;i++)
{
fgets(s,NS,f2); /*printf("%s",s);*/ if(feof(f2) )break;
sscanf(s,"%d %s %lg", &k,an2[i],&q2[i] );
//printf("%d %s %g\n",k,an2[i],q2[i]);
if(k!=(i+1)){printf("Error in Control!");exit(1);}
}
}
}
if(na!=na2){printf("Namber of atoms is different: %d %d!\n",na,na2); exit(1);}
int ip; ip=0;
for(int i=0;i<na;i++)
{
if(x[i]!=x2[i])ip=1;
if(y[i]!=y2[i])ip=1;
if(z[i]!=z2[i])ip=1;
}
if(ip==1){printf("Coordinates are not the same!\n"); exit(1);}
//printf("OK!\n");
double dmin,dmax,dsum;
int imin,imax; 
dsum=0; 
for(int i=0;i<na; i++) q3[i]=q[i]-q2[i];
imin=imax=0; dmin=dmax=q3[0];dsum=0.;
for(int i=0;i<na; i++) 
{
if(dmin>q3[i]){dmin=q3[i];imin=i;}
if(dmax<q3[i]){dmax=q3[i];imax=i;}
dsum+=q3[i];
}
printf("%d\n",na);
printf("Min: %s %d %g  Max: %s %d %g Sum: %g\n",an[imin],imin+1,q3[imin],an[imax],imax+1,q3[imax],dsum);
for(int i=0;i<na; i++)
{
printf("%-3s %9g %9g %9g %9g\n",an[i],x[i],y[i],z[i],q3[i]);
}
}