X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=ca40103646abf12c1c3a0b2d6b806dd62a1bc9c3;hb=a58211f24f237b51e708b9e8b9fd463a709754a6;hp=18c09c177a1714667e753f970c2a9d2c5d915c3f;hpb=155e1cfea83209d09c2a06ae4fb7f5e1652fc00a;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 18c09c1..ca40103 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -49,13 +49,15 @@ 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_VA	0x04	/* visualize this atom */
+#define ATOM_ATTR_VA	0x04	/* visualize this atom */ // TODO
 #define ATOM_ATTR_VB	0x08	/* visualize the bond of this atom */
 
 #define ATOM_ATTR_1BP	0x10	/* single paricle 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 */
@@ -117,7 +119,6 @@ typedef struct s_moldyn {
 	double cutoff;		/* cutoff radius */
 	double cutoff_square;	/* square of the cutoff radius */
 	double nnd;		/* nearest neighbour distance (optional) */
-	double bondlen[3];	/* bond lengthes (only 2 atomic systems) */
 
 	t_linkcell lc;		/* linked cell list interface */
 
@@ -144,6 +145,7 @@ typedef struct s_moldyn {
 
 	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 */
 
@@ -236,6 +238,10 @@ typedef struct s_ba {
 	int tcnt;
 } t_ba;
 
+typedef struct s_vb {
+	int fd;
+} t_vb;
+
 /*
  *
  *  defines
@@ -252,10 +258,15 @@ typedef struct s_ba {
 #define MOLDYN_2BP			0x20	/* 2 body */
 #define MOLDYN_3BP			0x40	/* and 3 body particle pots */
 
+#define T_SCALE_NONE			0x00
 #define T_SCALE_BERENDSEN		0x01	/* berendsen t control */
 #define T_SCALE_DIRECT			0x02	/* direct t control */
+#define T_SCALE_MASK			0x03
+
+#define P_SCALE_NONE			0x00
 #define P_SCALE_BERENDSEN		0x04	/* berendsen p control */
 #define P_SCALE_DIRECT			0x08	/* direct p control */
+#define P_SCALE_MASK			0x0c
 
 /*
  * default values & units
@@ -340,6 +351,13 @@ typedef struct s_ba {
 #define CUBIC			0x01
 #define FCC			0x02
 #define DIAMOND			0x04
+#define ZINCBLENDE		0x08
+
+/*
+ * more includes
+ */
+
+#include "pse.h"
 
 /*
  *
@@ -352,9 +370,10 @@ int moldyn_shutdown(t_moldyn *moldyn);
 
 int set_int_alg(t_moldyn *moldyn,u8 algo);
 int set_cutoff(t_moldyn *moldyn,double cutoff);
-int set_bondlen(t_moldyn *moldyn,double b0,double b1,double bm);
 int set_temperature(t_moldyn *moldyn,double t_ref);
 int set_pressure(t_moldyn *moldyn,double p_ref);
+int set_p_scale(t_moldyn *moldyn,u8 ptype,double ptc);
+int set_t_scale(t_moldyn *moldyn,u8 ttype,double ttc);
 int set_pt_scale(t_moldyn *moldyn,u8 ptype,double ptc,u8 ttype,double ttc);
 int set_dim(t_moldyn *moldyn,double x,double y,double z,u8 visualize);
 int set_nn_dist(t_moldyn *moldyn,double dist);
@@ -445,6 +464,8 @@ int bond_analyze_process(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,
 int bond_analyze(t_moldyn *moldyn,double *quality);
 
 int visual_init(t_moldyn *moldyn,char *filebase);
+int visual_bonds_process(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,
+                         void *data,u8 bc);
 int visual_atoms(t_moldyn *moldyn);
 
 #endif