X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=b2d6a3405ff13d3f66a1d60557510ef4397aaa1f;hb=97dc63eb6a519b8e1f4fbfaa9760dd94539436b0;hp=e2b2ee40d0cbac9286c61b96a50a355afe637b1e;hpb=61d24d027511c3e96b2f94558dc1b31c72725767;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index e2b2ee4..b2d6a34 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 */
@@ -102,15 +104,18 @@ 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;
 
@@ -143,6 +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 */
 
@@ -255,10 +261,15 @@ typedef struct s_vb {
 #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
@@ -296,6 +307,7 @@ typedef struct s_vb {
 #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
@@ -345,6 +357,12 @@ typedef struct s_vb {
 #define DIAMOND			0x04
 #define ZINCBLENDE		0x08
 
+/*
+ * more includes
+ */
+
+#include "pse.h"
+
 /*
  *
  * function prototypes
@@ -358,6 +376,8 @@ int set_int_alg(t_moldyn *moldyn,u8 algo);
 int set_cutoff(t_moldyn *moldyn,double cutoff);
 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);