added normalization to pair correlation calc

[physik/posic.git] / pair_correlation_calc.c

diff --git a/pair_correlation_calc.c b/pair_correlation_calc.c
index b3386c7..e5903aa 100644 (file)
--- a/pair_correlation_calc.c
+++ b/pair_correlation_calc.c
@@ -41,6 +41,7 @@ int main(int argc,char **argv) {
 
        memset(&moldyn,0,sizeof(t_moldyn));
 
+       printf("[pair corr calc] reading save file ...\n");
        ret=moldyn_read_save_file(&moldyn,argv[1]);
        if(ret) {
                printf("[pair corr calc] exit!\n");
@@ -51,7 +52,7 @@ int main(int argc,char **argv) {
        //moldyn.cutoff_square*=4;
 
        dr=atof(argv[2]);
-       slots=moldyn.cutoff/dr;
+       slots=2.0*moldyn.cutoff/dr;
        printf("[pair corr calc]\n");
        printf("  slots: %d\n",slots);
        printf("  cutoff: %f\n",moldyn.cutoff);