unstable but might run ...

[physik/posic.git] / pair_correlation_calc.c

diff --git a/pair_correlation_calc.c b/pair_correlation_calc.c
index e5903aa..efe81ad 100644 (file)
--- a/pair_correlation_calc.c
+++ b/pair_correlation_calc.c
@@ -48,11 +48,11 @@ int main(int argc,char **argv) {
                return ret;
        }
 
-       //moldyn.cutoff*=2;
-       //moldyn.cutoff_square*=4;
+       moldyn.cutoff*=2;
+       moldyn.cutoff_square*=4;
 
        dr=atof(argv[2]);
-       slots=2.0*moldyn.cutoff/dr;
+       slots=moldyn.cutoff/dr;
        printf("[pair corr calc]\n");
        printf("  slots: %d\n",slots);
        printf("  cutoff: %f\n",moldyn.cutoff);
@@ -64,6 +64,9 @@ int main(int argc,char **argv) {
                return -1;
        }
 
+       /* link cell init */
+       link_cell_init(&moldyn,VERBOSE);
+
        calculate_pair_correlation(&moldyn,dr,stat);
 
        fd=open("pair_corr_func.txt",
@@ -76,5 +79,7 @@ int main(int argc,char **argv) {
 
        free(stat);
 
+       moldyn_free_save_file(&moldyn);
+
        return 0;
 }