X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=13009982133b83e9df47ca46c8b690e84f2dc005;hb=296a35b943e922173ce648ec76a4472e287af108;hp=3c53a8664ad38edb63d62354764210c25d193c00;hpb=caa3bc828974c35df2462fde737c31c0a618ee4e;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 3c53a86..1300998 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -84,13 +84,11 @@ typedef struct s_moldyn {
 
 	/* potential force function and parameter pointers */
 	int (*func1b)(struct s_moldyn *moldyn,t_atom *ai);
-	void *pot1b_params;
 	int (*func2b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 	int (*func2b_post)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-	void *pot2b_params;
 	int (*func3b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,
 	              u8 bck);
-	void *pot3b_params;
+	void *pot_params;
 	//int (*potential_force_function)(struct s_moldyn *moldyn);
 
 	double cutoff;		/* cutoff radius */
@@ -149,6 +147,12 @@ typedef struct s_moldyn {
 	double debug;		/* debugging stuff, ignore */
 } t_moldyn;
 
+/*
+ *
+ *  defines
+ *
+ */
+
 #define MOLDYN_STAT_PBX			0x01	/* periodic boudaries in x */
 #define MOLDYN_STAT_PBY			0x02	/* y */
 #define MOLDYN_STAT_PBZ			0x04	/* and z direction */
@@ -164,115 +168,6 @@ typedef struct s_moldyn {
 #define P_SCALE_BERENDSEN		0x04	/* berendsen p control */
 #define P_SCALE_DIRECT			0x08	/* direct p control */
 
-/*
- *
- * potential parameter structures
- *
- */
-
-/*
- * harmonic oscillator potential parameter structure
- */
-
-typedef struct s_ho_params {
-	double spring_constant;
-	double equilibrium_distance;
-} t_ho_params;
-
-/*
- * lennard jones potential parameter structure
- */
-
-typedef struct s_lj_params {
-	double sigma6;
-	double sigma12;
-	double epsilon4;
-	double uc;
-} t_lj_params;
-
-/*
- * tersoff 
- */
-
-/* tersoff exchange structure to exchange 2bp and 3bp calculated values */
-typedef struct s_tersoff_exchange {
-	double f_c,df_c;
-	double f_a,df_a;
-
-	t_3dvec dist_ij;
-	double d_ij2;
-	double d_ij;
-
-	double chi;
-
-	double *beta_i;
-	double *beta_j;
-	double *n_i;
-	double *n_j;
-	double *c_i;
-	double *c_j;
-	double *d_i;
-	double *d_j;
-	double *h_i;
-	double *h_j;
-
-	double ci2;
-	double cj2;
-	double di2;
-	double dj2;
-	double ci2di2;
-	double cj2dj2;
-	double betaini;
-	double betajnj;
-
-	u8 run3bp;
-	u8 run2bp_post;
-	u8 d_ij_between_rs;
-
-	double zeta_ij;
-	double zeta_ji;
-	t_3dvec dzeta_ij;
-	t_3dvec dzeta_ji;
-} t_tersoff_exchange;
-
-/* tersoff mult (2!) potential parameters */
-typedef struct s_tersoff_mult_params {
-	double S[2];		/* tersoff cutoff radii */
-	double S2[2];		/* tersoff cutoff radii squared */
-	double R[2];		/* tersoff cutoff radii */
-	double Smixed;		/* mixed S radius */
-	double S2mixed;		/* mixed S radius squared */
-	double Rmixed;		/* mixed R radius */
-	double A[2];		/* factor of tersoff attractive part */
-	double B[2];		/* factor of tersoff repulsive part */
-	double Amixed;		/* mixed A factor */
-	double Bmixed;		/* mixed B factor */
-	double lambda[2];	/* tersoff lambda */
-	double lambda_m;	/* mixed lambda */
-	double mu[2];		/* tersoff mu */
-	double mu_m;		/* mixed mu */
-
-	double chi;
-
-	double beta[2];
-	double n[2];
-	double c[2];
-	double d[2];
-	double h[2];
-
-	t_tersoff_exchange exchange;	/* exchange between 2bp and 3bp calc */
-} t_tersoff_mult_params;
-
-
-
-/*
- *
- *  defines
- *
- */
-
-#define ONE_THIRD	(1.0/3.0)
-
 /*
  * default values
  *
@@ -323,6 +218,8 @@ typedef struct s_tersoff_mult_params {
  *
  */
 
+#define ONE_THIRD		(1.0/3.0)
+
 #define K_BOLTZMANN		(1.380650524e-23*METER*NEWTON)	/* NA/K */
 #define EV			(1.6021765314e-19*METER*NEWTON)	/* NA */
 
@@ -446,17 +343,12 @@ int moldyn_integrate(t_moldyn *moldyn);
 int velocity_verlet(t_moldyn *moldyn);
 
 int potential_force_calc(t_moldyn *moldyn);
-inline int virial_calc(t_atom *a,t_3dvec *f,t_3dvec *d)
-	__attribute__((always_inline));
-inline int check_per_bound(t_moldyn *moldyn,t_3dvec *a)
-	__attribute__((always_inline));
-int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-int tersoff_mult_complete_params(t_tersoff_mult_params *p);
-int tersoff_mult_1bp(t_moldyn *moldyn,t_atom *ai);
-int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-int tersoff_mult_post_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
+int virial_calc(t_atom *a,t_3dvec *f,t_3dvec *d);
+//inline int virial_calc(t_atom *a,t_3dvec *f,t_3dvec *d)
+//	__attribute__((always_inline));
+int check_per_bound(t_moldyn *moldyn,t_3dvec *a);
+//inline int check_per_bound(t_moldyn *moldyn,t_3dvec *a)
+//	__attribute__((always_inline));
 
 int moldyn_bc_check(t_moldyn *moldyn);