unstable but might run ...

[physik/posic.git] / pair_correlation_calc.c

diff --git a/pair_correlation_calc.c b/pair_correlation_calc.c
index b3386c7..efe81ad 100644 (file)
--- a/pair_correlation_calc.c
+++ b/pair_correlation_calc.c
@@ -41,14 +41,15 @@ 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");
                return ret;
        }
 
-       //moldyn.cutoff*=2;
-       //moldyn.cutoff_square*=4;
+       moldyn.cutoff*=2;
+       moldyn.cutoff_square*=4;
 
        dr=atof(argv[2]);
        slots=moldyn.cutoff/dr;
@@ -63,6 +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",
@@ -75,5 +79,7 @@ int main(int argc,char **argv) {
 
        free(stat);
 
+       moldyn_free_save_file(&moldyn);
+
        return 0;
 }