X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=b2d6a3405ff13d3f66a1d60557510ef4397aaa1f;hb=97dc63eb6a519b8e1f4fbfaa9760dd94539436b0;hp=de6157c10decf7e8bedb6937488511b41394276b;hpb=4c2140b0f76fb191bdd9b9c2a329877eb0aae531;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index de6157c..b2d6a34 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -49,12 +49,14 @@ 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 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 {
@@ -102,22 +104,24 @@ typedef struct s_moldyn {
 	double volume;		/* volume of sim cell (dim.x*dim.y*dim.z) */
 
 	/* potential force function and parameter pointers */
-	int (*func1b)(struct s_moldyn *moldyn,t_atom *ai);
-	int (*func2b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-	int (*func3b_j1)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-	int (*func3b_j2)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-	int (*func3b_j3)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-	int (*func3b_k1)(struct s_moldyn *moldyn,
-	                 t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
-	int (*func3b_k2)(struct s_moldyn *moldyn,
-	                 t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
+	int (*func_i0)(struct s_moldyn *moldyn,t_atom *ai);
+	int (*func_j0)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+	int (*func_j0_k0)(struct s_moldyn *moldyn,
+	                  t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
+	int (*func_j0e)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+	int (*func_j1)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+	int (*func_j1_k0)(struct s_moldyn *moldyn,
+	                  t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
+	int (*func_j1c)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+	int (*func_j1_k1)(struct s_moldyn *moldyn,
+	                  t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
+	int (*func_j1e)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 	void *pot_params;
 	unsigned char run3bp;
 
 	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 +148,7 @@ 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 +241,10 @@ typedef struct s_ba {
 	int tcnt;
 } t_ba;
 
+typedef struct s_vb {
+	int fd;
+} t_vb;
+
 /*
  *
  *  defines
@@ -252,10 +261,15 @@ 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
@@ -293,6 +307,7 @@ typedef struct s_ba {
 #define MOLDYN_POTENTIAL_LJ		0x01
 #define MOLDYN_POTENTIAL_TM		0x02
 #define MOLDYN_POTENTIAL_AM		0x03
+#define MOLDYN_POTENTIAL_AO		0x04
 
 #define LOG_TOTAL_ENERGY		0x01
 #define LOG_TOTAL_MOMENTUM		0x02
@@ -314,12 +329,15 @@ typedef struct s_ba {
 #define SCALE_DIRECT			'D'
 
 /*
- * potential related phsical values / constants
- *
+ * usefull constants
  */
 
 #define ONE_THIRD		(1.0/3.0)
 
+/*
+ * element specific defines
+ */
+
 #define C			0x06
 #define LC_C			3.567				/* A */
 #define M_C			12.011				/* amu */
@@ -330,11 +348,6 @@ typedef struct s_ba {
 
 #define LC_3C_SIC		4.3596				/* A */
 
-#define LJ_SIGMA_SI		((0.25*sqrt(3.0)*LC_SI)/1.122462)	/* A */
-//#define LJ_SIGMA_SI		(LC_SI/1.122462)			/* A */
-//#define LJ_SIGMA_SI		(0.5*sqrt(2.0)*LC_SI/1.122462)		/* A */
-#define LJ_EPSILON_SI		(2.1678*EV)				/* NA */
-
 /*
  * lattice types
  */
@@ -342,6 +355,13 @@ typedef struct s_ba {
 #define CUBIC			0x01
 #define FCC			0x02
 #define DIAMOND			0x04
+#define ZINCBLENDE		0x08
+
+/*
+ * more includes
+ */
+
+#include "pse.h"
 
 /*
  *
@@ -354,9 +374,10 @@ 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);
@@ -447,6 +468,8 @@ 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