X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=e9f1495355df4dad8a44f3779f678649b328a99d;hb=e6f456c0fa807b86e1b25996e70efcdcfe390ea5;hp=53a22fdd0d0d3e2e3eb09caa451ea63383c89173;hpb=877139ec35cf357c96fdb314f690fd6075554c47;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 53a22fd..e9f1495 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -18,10 +18,8 @@ typedef struct s_atom {
 	t_3dvec r;	/* positions */
 	t_3dvec v;	/* velocities */
 	t_3dvec f;	/* forces */
-	t_3dvec dr;	/* delta r for verlet list updates */
 	int element;	/* number of element in pse */
 	double mass;	/* atom mass */
-	t_list verlet;	/* verlet neighbour list */
 } t_atom;
 
 typedef struct s_linkcell {
@@ -38,15 +36,11 @@ typedef struct s_moldyn {
 	t_atom *atom;
 	t_3dvec dim;
 	/* potential, force & parameters */
-	double (*potential)(struct s_moldyn *moldyn);
-	int (*force)(struct s_moldyn *moldyn);
+	int (*potential_force_function)(struct s_moldyn *moldyn);
 	void *pot_params;
-	/* cut off radius, verlet list & co */
+	/* cut off radius */
 	double cutoff;
 	double cutoff_square;
-	double r_verlet;
-	double dr_max1;
-	double dr_max2;
 	/* linked list / cell method */
 	t_linkcell lc;
 	/* temperature */
@@ -55,6 +49,9 @@ typedef struct s_moldyn {
 	int (*integrate)(struct s_moldyn *moldyn);
 	int time_steps;
 	double tau;
+	double tau_square;
+	/* energy */
+	double energy;
 	/* logging & visualization */
 	unsigned char lvstat;
 	unsigned int ewrite;
@@ -107,6 +104,13 @@ typedef struct s_lj_params {
 #define MOLDYN_TAU			1.0e-15
 #define MOLDYN_RUNS			1000000
 
+#define MOLDYN_INTEGRATE_VERLET		0x00
+#define MOLDYN_INTEGRATE_DEFAULT MOLDYN_INTEGRATE_VERLET
+
+#define MOLDYN_POTENTIAL_HO		0x00
+#define MOLDYN_POTENTIAL_LJ		0x01
+#define MOLDYN_POTENTIAL_DEFAULT MOLDYN_POTENTIAL_LJ
+
 /* phsical values */
 
 #define K_BOLTZMANN		1.3807e-27			/* Nm/K */
@@ -134,8 +138,8 @@ int moldyn_shutdown(t_moldyn *moldyn);
 int create_lattice(unsigned char 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,t_random *random,int count);
-int scale_velocity(t_moldyn *moldyn,int count);
+int thermal_init(t_moldyn *moldyn,t_random *random);
+int scale_velocity(t_moldyn *moldyn);
 double get_e_kin(t_atom *atom,int count);
 double get_e_pot(t_moldyn *moldyn);
 double get_total_energy(t_moldyn *moldyn);
@@ -143,19 +147,15 @@ t_3dvec get_total_p(t_atom *atom,int count);
 
 double estimate_time_step(t_moldyn *moldyn,double nn_dist,double t);
 
-int verlet_list_init(t_moldyn *moldyn);
 int link_cell_init(t_moldyn *moldyn);
-int verlet_list_update(t_moldyn *moldyn);
 int link_cell_update(t_moldyn *moldyn);
-int verlet_list_shutdown(t_moldyn *moldyn);
+int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,t_list *cell);
 int link_cell_shutdown(t_moldyn *moldyn);
 
 int moldyn_integrate(t_moldyn *moldyn);
 int velocity_verlet(t_moldyn *moldyn);
 
-double potential_harmonic_oscillator(t_moldyn *moldyn);
-int force_harmonic_oscillator(t_moldyn *moldyn);
-double potential_lennard_jones(t_moldyn *moldyn);
-int force_lennard_jones(t_moldyn *moldyn);
+int harmonic_oscillator(t_moldyn *moldyn);
+int lennard_jones(t_moldyn *moldyn);
 
 #endif