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[physik/posic.git]
/
moldyn.h
diff --git
a/moldyn.h
b/moldyn.h
index
717388a
..
66f774e
100644
(file)
--- a/
moldyn.h
+++ b/
moldyn.h
@@
-15,6
+15,7
@@
/* datatypes */
/* datatypes */
+typedef unsigned char u8;
/* the atom of the md simulation */
/* the atom of the md simulation */
@@
-30,6
+31,10
@@
typedef struct s_atom {
#define ATOM_ATTR_FP 0x01 /* fixed position (bulk material) */
#define ATOM_ATTR_HB 0x02 /* coupled to heat bath (velocity scaling) */
#define ATOM_ATTR_FP 0x01 /* fixed position (bulk material) */
#define ATOM_ATTR_HB 0x02 /* coupled to heat bath (velocity scaling) */
+#define ATOM_ATTR_1BP 0x10 /* single paricle potential */
+#define ATOM_ATTR_2BP 0x20 /* pair potential */
+#define ATOM_ATTR_3BP 0x40 /* 3 body potential */
+
/* cell lists */
typedef struct s_linkcell {
/* cell lists */
typedef struct s_linkcell {
@@
-99,9
+104,6
@@
typedef struct s_moldyn {
#define MOLDYN_LVSTAT_VISUAL 0x08
#define MOLDYN_LVSTAT_INITIALIZED 0x10
#define MOLDYN_LVSTAT_VISUAL 0x08
#define MOLDYN_LVSTAT_INITIALIZED 0x10
-#define MOLDYN_STAT_1BP 0x01
-#define MOLDYN_STAT_2BP 0x02 /* define for pair potentials */
-#define MOLDYN_STAT_3BP 0x04 /* define for 3 body pot */
#define MOLDYN_STAT_PBX 0x08 /* periodic boudaries in x */
#define MOLDYN_STAT_PBY 0x10 /* y */
#define MOLDYN_STAT_PBZ 0x20 /* and z direction */
#define MOLDYN_STAT_PBX 0x08 /* periodic boudaries in x */
#define MOLDYN_STAT_PBY 0x10 /* y */
#define MOLDYN_STAT_PBZ 0x20 /* and z direction */