From 98c1ca4feaacee4f319a6c288aa2b0cef65033e4 Mon Sep 17 00:00:00 2001
From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Wed, 19 May 2010 17:14:14 +0200
Subject: [PATCH] added s2xyz tools

---
 s2xyz.c      | 55 ++++++++++++++++++++++++++++++++++++++++++++++++++++
 s2xyz_script | 14 +++++++++++++
 2 files changed, 69 insertions(+)
 create mode 100644 s2xyz.c
 create mode 100755 s2xyz_script

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;
+}
+
diff --git a/s2xyz_script b/s2xyz_script
new file mode 100755
index 0000000..98ee7f5
--- /dev/null
+++ b/s2xyz_script
@@ -0,0 +1,14 @@
+#!/bin/bash
+
+DIR="$1"
+
+for i in $1/s-*.save; do
+	FILE="`basename $i`"
+	NUM="`echo $FILE | awk -F- '{ print $2 }' | awk -F. '{ print $1 }'`"
+	TRG="$DIR/atomic_conf_${NUM}.xyz"
+	echo "converting $i -> $TRG"
+	./s2xyz $i > $TRG
+done
+
+	
+	
-- 
2.39.2