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search bonds using infrastructure now, new visual atoms tool
[physik/posic.git]
/
moldyn.h
diff --git
a/moldyn.h
b/moldyn.h
index
9d49dfa
..
ca40103
100644
(file)
--- a/
moldyn.h
+++ b/
moldyn.h
@@
-56,6
+56,8
@@
typedef struct s_atom {
#define ATOM_ATTR_2BP 0x20 /* pair potential */
#define ATOM_ATTR_3BP 0x40 /* 3 body potential */
#define ATOM_ATTR_2BP 0x20 /* pair potential */
#define ATOM_ATTR_3BP 0x40 /* 3 body potential */
+#define DEFAULT_ATOM_ATTR 0x74 // 1,2,3 body interaction + visualize
+
/* cell lists */
typedef struct s_linkcell {
int nx,ny,nz; /* amount of cells in x, y and z direction */
/* cell lists */
typedef struct s_linkcell {
int nx,ny,nz; /* amount of cells in x, y and z direction */
@@
-143,6
+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 */
@@
-350,6
+353,12
@@
typedef struct s_vb {
#define DIAMOND 0x04
#define ZINCBLENDE 0x08
#define DIAMOND 0x04
#define ZINCBLENDE 0x08
+/*
+ * more includes
+ */
+
+#include "pse.h"
+
/*
*
* function prototypes
/*
*
* function prototypes