X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=s2xyz.c;fp=s2xyz.c;h=5163e411255770c49009d46bd178d6d28a4c4dea;hp=0000000000000000000000000000000000000000;hb=6e6d7126ea9a845f11637d8e1b8eb2b570ac4dc9;hpb=97dc63eb6a519b8e1f4fbfaa9760dd94539436b0

diff --git a/s2xyz.c b/s2xyz.c
new file mode 100644
index 0000000..5163e41
--- /dev/null
+++ b/s2xyz.c
@@ -0,0 +1,55 @@
+/*
+ * 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"
+
+#define ME "[s2xyz]"
+
+int main(int argc,char **argv) {
+
+	t_moldyn moldyn;
+	int i,ret;
+	char color[2][64];
+	char type[2][8];
+
+	memset(&moldyn,0,sizeof(t_moldyn));
+
+	strcpy(color[0],"Yellow");
+	strcpy(type[0],"Si");
+	strcpy(color[1],"Gray");
+	strcpy(type[1],"C");
+
+	ret=moldyn_read_save_file(&moldyn,argv[1]);
+	if(ret) {
+		printf("%s exit!\n",ME);
+		return ret;
+	}
+
+
+	printf("# [P] %d 0 <0,0,0>\n",moldyn.count);
+
+	for(i=0;i<moldyn.count;i++)
+		printf("%s %f %f %f %s %f\n",
+		       type[moldyn.atom[i].brand],
+		       moldyn.atom[i].r.x,
+		       moldyn.atom[i].r.y,
+		       moldyn.atom[i].r.z,
+		       color[moldyn.atom[i].brand],
+		       moldyn.atom[i].ekin/EV);
+
+	return 0;
+}
+