X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=bond_analyze.c;fp=bond_analyze.c;h=0feffef13399501587f61bb4f7d76f4769295755;hb=2346d076f3d0955fb3a7bfb47f2b17b9eae6dd5b;hp=0000000000000000000000000000000000000000;hpb=a32468230b319b32819f1b20fd28aa9659574d45;p=physik%2Fposic.git diff --git a/bond_analyze.c b/bond_analyze.c new file mode 100644 index 0000000..0feffef --- /dev/null +++ b/bond_analyze.c @@ -0,0 +1,54 @@ +/* + * bonding analyzation code + * + * author: frank.zirkelbach@physik.uni-augsburg.de + * + */ + +#define _GNU_SOURCE +#include +//#include +//#include +//#include +//#include +//#include +//#include + +#include "moldyn.h" + +int usage(char *prog) { + + printf("\nusage:\n"); + printf(" %s \n\n",prog); + + return -1; +} + +int main(int argc,char **argv) { + + t_moldyn moldyn; + int ret; + double quality; + + if(argc!=2) { + usage(argv[0]); + return -1; + } + + memset(&moldyn,0,sizeof(t_moldyn)); + + printf("[bond analyze] reading save file ...\n"); + ret=moldyn_read_save_file(&moldyn,argv[1]); + if(ret) { + printf("[bond analyze] exit!\n"); + return ret; + } + + bond_analyze(&moldyn,&quality); + + printf("[bond analyze] quality = %f\n",quality); + + moldyn_free_save_file(&moldyn); + + return 0; +}