X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=pair_correlation_calc.c;h=56369f64d092492058e08946de595870e45a6392;hb=4c2140b0f76fb191bdd9b9c2a329877eb0aae531;hp=f193614b055dc81802fe3ca226fd4468e553eabf;hpb=e84546faff88301a68958b58f66f546b03294503;p=physik%2Fposic.git diff --git a/pair_correlation_calc.c b/pair_correlation_calc.c index f193614..56369f6 100644 --- a/pair_correlation_calc.c +++ b/pair_correlation_calc.c @@ -41,14 +41,22 @@ 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; + 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) { @@ -58,28 +66,17 @@ int main(int argc,char **argv) { calculate_pair_correlation(&moldyn,dr,stat); - fd=open("pair_corr_func_ab.txt", + fd=open("pair_corr_func.txt", O_WRONLY|O_CREAT|O_TRUNC,S_IRUSR|S_IWUSR); - dprintf(fd,"# type a - type b bonds\n"); + dprintf(fd,"#r #ab #aa #bb\n"); for(i=0;i