X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;ds=sidebyside;f=moldyn.h;h=d98b4286268ce6dfaebace9bb1fb9d234d43630f;hb=020789bbba5881e2abf58c362d0ce733696de3b3;hp=717388abf58e080dd0ceab4539ee4fbbf3dc295d;hpb=06912ca45b46de412570a4bd5b5484aa9e8d6e6b;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 717388a..d98b428 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -15,6 +15,7 @@
 
 /* datatypes */
 
+typedef unsigned char u8;
 
 /* the atom of the md simulation */
 
@@ -24,12 +25,17 @@ typedef struct s_atom {
 	t_3dvec f;		/* force */
 	int element;		/* number of element in pse */
 	double mass;		/* atom mass */
-	unsigned char attr;	/* attributes */
+	u8 bnum;		/* brand number */
+	u8 attr;		/* attributes */
 } t_atom;
 
 #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 {
@@ -53,12 +59,14 @@ typedef struct s_moldyn {
 
 	t_3dvec dim;		/* dimensions of the simulation volume */
 
-	/* potential force function pointer and parameters */
+	/* potential force function and parameter pointers */
 	int (*pf_func1b)(struct s_moldyn *,t_atom *);
+	void *pot1b_params;
 	int (*pf_func2b)(struct s_moldyn *,t_atom *,t_atom *);
+	void *pot2b_params;
 	int (*pf_func3b)(struct s_moldyn *,t_atom *,t_atom *,t_atom *);
+	void *pot3b_params;
 	//int (*potential_force_function)(struct s_moldyn *moldyn);
-	void *pot_params;	/* parameters describing the potential */ 
 
 	double cutoff;		/* cutoff radius */
 	double cutoff_square;	/* square of the cutoff radius */
@@ -76,7 +84,7 @@ typedef struct s_moldyn {
 	double energy;		/* energy */
 
 	t_visual vis;		/* visualization/log/save interface structure */
-	unsigned char lvstat;	/* log & vis properties */
+	u8 lvstat;	/* log & vis properties */
 	unsigned int ewrite;	/* how often to log energy */
 	char efb[64];		/* energy log filename */
 	int efd;		/* fd for energy log */
@@ -88,7 +96,7 @@ typedef struct s_moldyn {
 	void *visual;		/* pointer (hack!) */
 	unsigned int swrite;	/* how often to create a save file */
 
-	unsigned char status;	/* general moldyn properties */
+	u8 status;	/* general moldyn properties */
 
 	t_random random;	/* random interface */
 } t_moldyn;
@@ -99,9 +107,6 @@ typedef struct s_moldyn {
 #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 */
@@ -118,6 +123,11 @@ typedef struct s_lj_params {
 } t_lj_params;
 
 typedef struct s_tersoff_params {
+	double S[2];		/* tersoff cutoff radii */
+	double R[2];		/* tersoff cutoff radii */
+	double Smixed		/* mixed S radius */
+	double Rmixed		/* mixed R radius */
+
 	double l_1,l_2;
 	double m_1,m_2;
 	double a_1,a_2;
@@ -169,7 +179,7 @@ int moldyn_log_init(t_moldyn *moldyn);
 int moldyn_init(t_moldyn *moldyn,int argc,char **argv);
 int moldyn_shutdown(t_moldyn *moldyn);
 
-int create_lattice(unsigned char type,int element,double mass,double lc,
+int create_lattice(u8 type,int element,double mass,double lc,
                    int a,int b,int c,t_atom **atom);
 int destroy_lattice(t_atom *atom);
 int thermal_init(t_moldyn *moldyn);