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modified bond analyze + added a script
[physik/posic.git]
/
moldyn.h
diff --git
a/moldyn.h
b/moldyn.h
index
0f37a35
..
11fdf6b
100644
(file)
--- a/
moldyn.h
+++ b/
moldyn.h
@@
-145,6
+145,7
@@
typedef struct s_moldyn {
double p_ref; /* reference pressure */
double p; /* actual pressure (computed by virial) */
double p_ref; /* reference pressure */
double p; /* actual pressure (computed by virial) */
+ double px,py,pz; /* components of pressure */
double p_sum; /* sum over all p */
double p_avg; /* average value of p */
double p_sum; /* sum over all p */
double p_avg; /* average value of p */
@@
-351,6
+352,13
@@
typedef struct s_vb {
#define FCC 0x02
#define DIAMOND 0x04
#define ZINCBLENDE 0x08
#define FCC 0x02
#define DIAMOND 0x04
#define ZINCBLENDE 0x08
+#define NONE 0x80
+
+/*
+ * more includes
+ */
+
+#include "pse.h"
/*
*
/*
*