X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=ae133f70ad0cefff622feb37ce123adb1b50cc2e;hb=a114a486ccca019135a8cb229545d0e203b61a5b;hp=dafd86cb67d415636833bafc147d860dd595850f;hpb=739b15653fb12151e0fafd3998c5d13a423aa754;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index dafd86c..ae133f7 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -70,11 +70,12 @@ typedef struct s_moldyn {
 	t_3dvec dim;		/* dimensions of the simulation volume */
 
 	/* potential force function and parameter pointers */
-	int (*pf_func1b)(struct s_moldyn *,t_atom *);
+	int (*func1b)(struct s_moldyn *moldyn,t_atom *ai);
 	void *pot1b_params;
-	int (*pf_func2b)(struct s_moldyn *,t_atom *,t_atom *);
+	int (*func2b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 	void *pot2b_params;
-	int (*pf_func3b)(struct s_moldyn *,t_atom *,t_atom *,t_atom *);
+	int (*func3b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,
+	              u8 bck);
 	void *pot3b_params;
 	//int (*potential_force_function)(struct s_moldyn *moldyn);
 
@@ -93,6 +94,7 @@ typedef struct s_moldyn {
 	int (*integrate)(struct s_moldyn *moldyn);
 	int time_steps;		/* amount of iterations */
 	double tau;		/* delta t */
+	double time;		/* absolute time */
 	double tau_square;	/* delta t squared */
 	double elapsed;		/* total elapsed time */
 
@@ -163,6 +165,7 @@ typedef struct s_lj_params {
 /* 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_ij;
@@ -211,7 +214,7 @@ typedef struct s_tersoff_mult_params {
 	double h[2];
 
 	t_tersoff_exchange exchange;	/* exchange between 2bp and 3bp calc */
-} t_tersoff_params;
+} t_tersoff_mult_params;
 
 
 
@@ -235,10 +238,10 @@ typedef struct s_tersoff_mult_params {
 #define MOLDYN_POTENTIAL_LJ		0x01
 #define MOLDYN_POTENTIAL_TM		0x02
 
-#define MOLDYN_SET_POTENTIAL		0x00
-#define MOLDYN_SET_TEMPERATURE		0x01
-#define MOLDYN_SET_
-#define MOLDYN_SET_
+#define LOG_TOTAL_ENERGY		0x01
+#define LOG_TOTAL_MOMENTUM		0x02
+#define SAVE_STEP			0x04
+#define VISUAL_STEP			0x08
 
 #define TRUE				1
 #define FALSE				0
@@ -271,6 +274,10 @@ typedef struct s_tersoff_mult_params {
  *
  */
 
+typedef int (*pf_func1b)(t_moldyn *,t_atom *ai);
+typedef int (*pf_func2b)(t_moldyn *,t_atom *,t_atom *,u8 bc);
+typedef int (*pf_func3b)(t_moldyn *,t_atom *,t_atom *,t_atom *,u8 bc);
+
 int moldyn_init(t_moldyn *moldyn,int argc,char **argv);
 int moldyn_shutdown(t_moldyn *moldyn);
 
@@ -279,10 +286,12 @@ int set_cutoff(t_moldyn *moldyn,double cutoff);
 int set_temperature(t_moldyn *moldyn,double t);
 int set_dim(t_moldyn *moldyn,double x,double y,double z,u8 visualize);
 int set_pbc(t_moldyn *moldyn,u8 x,u8 y,u8 z);
-int set_potential(t_moldyn *moldyn,u8 type,(int *)(func),void *params);
+int set_potential1b(t_moldyn *moldyn,pf_func1b func,void *params);
+int set_potential2b(t_moldyn *moldyn,pf_func2b func,void *params);
+int set_potential3b(t_moldyn *moldyn,pf_func3b func,void *params);
 
 int moldyn_set_log(t_moldyn *moldyn,u8 type,char *fb,int timer);
-nt moldyn_log_shutdown(t_moldyn *moldyn);
+int moldyn_log_shutdown(t_moldyn *moldyn);
 
 int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
                    u8 attr,u8 bnum,int a,int b,int c);
@@ -313,7 +322,7 @@ int velocity_verlet(t_moldyn *moldyn);
 
 int potential_force_calc(t_moldyn *moldyn);
 int check_per_bound(t_moldyn *moldyn,t_3dvec *a);
-int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_Atom *aj,u8 bc);
+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_1bp(t_moldyn *moldyn,t_atom *ai);
 int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);