X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=pair_correlation_calc.c;fp=pair_correlation_calc.c;h=2f93ab74985b86f60820caf1b5c6e1e5968a6f23;hb=dff2917d22ed07707d222bc10fab7370356699dc;hp=0000000000000000000000000000000000000000;hpb=799fb13ad0a987bacfd259bfc34ba3c4703dd402;p=physik%2Fposic.git

diff --git a/pair_correlation_calc.c b/pair_correlation_calc.c
new file mode 100644
index 0000000..2f93ab7
--- /dev/null
+++ b/pair_correlation_calc.c
@@ -0,0 +1,83 @@
+/*
+ * calcultae pair correlation function
+ *
+ * author: frank.zirkelbach@physik.uni-augsburg.de
+ *
+ */
+
+#define _GNU_SOURCE
+#include <stdio.h>
+#include <stdlib.h>
+#include <unistd.h>
+#include <string.h>
+#include <sys/types.h>
+#include <sys/stat.h>
+#include <fcntl.h>
+
+#include "moldyn.h"
+
+int usage(char *prog) {
+
+	printf("\nusage:\n");
+	printf("  %s <save file> <dr>\n\n",prog);
+
+	return -1;
+}
+
+int main(int argc,char **argv) {
+
+	t_moldyn moldyn;
+	int ret;
+	double *stat;
+	int slots;
+	int i;
+	double dr;
+	int fd;
+
+	if(argc!=3) {
+		usage(argv[0]);
+		return -1;
+	}
+
+	ret=moldyn_read_save_file(&moldyn,argv[1]);
+	if(ret) {
+		printf("[pair corr calc] exit!\n");
+		return ret;
+	}
+
+	dr=atof(argv[2]);
+	slots=(int)(moldyn.cutoff/dr);
+
+	stat=(double *)malloc(3*slots*sizeof(double));
+	if(stat==NULL) {
+		perror("[pair corr calc] alloc mem");
+		return -1;
+	}
+
+	calculate_pair_correlation(&moldyn,dr,stat);
+
+	fd=open("pair_corr_func_ab.txt",
+	        O_WRONLY|O_CREAT|O_TRUNC,S_IRUSR|S_IWUSR);
+	dprintf(fd,"# type a - type b bonds\n");
+	for(i=0;i<slots;i++)
+		dprintf(fd,"%f %f\n",i*dr,stat[i]);
+	close(fd);
+		
+	fd=open("pair_corr_func_aa.txt",
+	        O_WRONLY|O_CREAT|O_TRUNC,S_IRUSR|S_IWUSR);
+	dprintf(fd,"# type a - type a bonds\n");
+	for(i=0;i<slots;i++)
+		dprintf(fd,"%f %f\n",i*dr,stat[slots+i]);
+	close(fd);
+		
+	fd=open("pair_corr_func_bb.txt",
+	        O_WRONLY|O_CREAT|O_TRUNC,S_IRUSR|S_IWUSR);
+	dprintf(fd,"# type a - type b bonds\n");
+	for(i=0;i<slots;i++)
+		dprintf(fd,"%f %f\n",i*dr,stat[2*slots+i]);
+	close(fd);
+		
+	free(stat);
+
+	return 0;
+}