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increased relaxation steps + introduced average reset + added critical
[physik/posic.git]
/
pair_correlation_calc.c
diff --git
a/pair_correlation_calc.c
b/pair_correlation_calc.c
index
2f93ab7
..
f6a256f
100644
(file)
--- a/
pair_correlation_calc.c
+++ b/
pair_correlation_calc.c
@@
-39,14
+39,23
@@
int main(int argc,char **argv) {
return -1;
}
return -1;
}
+ memset(&moldyn,0,sizeof(t_moldyn));
+
ret=moldyn_read_save_file(&moldyn,argv[1]);
if(ret) {
printf("[pair corr calc] exit!\n");
return ret;
}
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;
+
dr=atof(argv[2]);
dr=atof(argv[2]);
- slots=(int)(moldyn.cutoff/dr);
+ slots=moldyn.cutoff/dr;
+ printf("[pair corr calc]\n");
+ printf(" slots: %d\n",slots);
+ printf(" cutoff: %f\n",moldyn.cutoff);
+ printf(" dr: %f\n",dr);
stat=(double *)malloc(3*slots*sizeof(double));
if(stat==NULL) {
stat=(double *)malloc(3*slots*sizeof(double));
if(stat==NULL) {