introduce a 2body bond function with callback, modified pair corr calc

[physik/posic.git] / pair_correlation_calc.c

diff --git a/pair_correlation_calc.c b/pair_correlation_calc.c
index f04c4e4..c7716a3 100644 (file)
--- a/pair_correlation_calc.c
+++ b/pair_correlation_calc.c
@@ -52,7 +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);
@@ -76,5 +76,7 @@ int main(int argc,char **argv) {
 
        free(stat);
 
+       moldyn_free_save_file(&moldyn);
+
        return 0;
 }