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/* Program for read a xyz file and create c function for create a Fragment */
#include <stdlib.h>
#include <stdio.h>
#include <string.h>
#define NATOMS 120
#define BSIZE 1024
int main(int argc,char* argv[])
{
FILE* fin;
FILE* fout;
char* symb = malloc(2*sizeof(char));
char t[BSIZE];
char* filename = NULL;
int Natoms = 0;
float C[3];
int i;
char* name = malloc(100*sizeof(char));
if(argc<2)
filename = strdup("p.xyz");
else
filename = strdup(argv[1]);
printf("FileName = %s\n",filename);
fin = fopen(filename,"r");
if(!fin)
{
printf("I can not open %s\n",filename);
return 1;
}
if(fgets(t,BSIZE,fin))
{
if(sscanf(t,"%d",&Natoms) != 1)
{
printf("Error : readding of data file\n");
return 1;
}
if(Natoms<=0)
{
printf("Error : Natoms <=0\n");
return 1;
}
}
fgets(t,BSIZE,fin);
/* sscanf(t,"%s",name);*/
sscanf(filename,"%s",name);
fout = fopen("Fragment.cc","a");
if(!fout)
{
printf("I can not open Fragment.cc\n");
return 1;
}
fprintf(fout,"\telse if ( !strcmp(Name, \"%s\" ) )\n",name);
fprintf(fout,"\t{\n");
fprintf(fout,"\t\tF.NAtoms = %d;\n",Natoms);
fprintf(fout,"\t\tF.Atoms = g_malloc(F.NAtoms*sizeof(Atom));\n");
i = -1;
while(!feof(fin))
{
if(!fgets(t,BSIZE,fin))
break;
if(sscanf(t,"%s %f %f %f",symb,&C[0],&C[1],&C[2]) != 4)
{
printf("Error : readding of data file\n");
printf("Line : %s\n",t);
break;
}
i++;
fprintf(fout,"\t\tSetAtom(&F.Atoms[ %d ] , \"%s\",%0.6ff,%0.6ff,%0.6ff);\n",i,symb,C[0],C[1],C[2]);
}
fprintf(fout,"\t\tF.atomToDelete =%d;\n",1);
fprintf(fout,"\t\tF.atomToBondTo =%d;\n",2);
fprintf(fout,"\t\tF.angleAtom =%d;\n",3);
fprintf(fout,"\t}\n");
fclose(fin);
fclose(fout);
return 0;
}
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