linked cell list updates (not well working by now!)

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index cbfc173..0022208 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -10,7 +10,7 @@
 
 #include "math/math.h"
 #include "random/random.h"
-//#include "visual/visual.h"
+#include "list/list.h"
 
 /* datatypes */
 
@@ -20,27 +20,42 @@ typedef struct s_atom {
        t_3dvec f;      /* forces */
        int element;    /* number of element in pse */
        double mass;    /* atom mass */
-       //t_list vicinity       /* verlet neighbour list */
 } t_atom;
 
+typedef struct s_linkcell {
+       int listfd;
+       int nx,ny,nz;
+       int cells;
+       double x,y,z;
+       t_list *subcell;
+} t_linkcell;
+
+#include "visual/visual.h"
+
 typedef struct s_moldyn {
        /* atoms, amount, dimensions */
        int count;
        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 */
        double cutoff;
        double cutoff_square;
+       /* linked list / cell method */
+       t_linkcell lc;
        /* temperature */
        double t;
        /* integration of newtons equations */
        int (*integrate)(struct s_moldyn *moldyn);
        int time_steps;
        double tau;
+       double tau_square;
+       /* energy */
+       double energy;
        /* logging & visualization */
+       t_visual vis;
        unsigned char lvstat;
        unsigned int ewrite;
        char efb[64];
@@ -55,9 +70,12 @@ typedef struct s_moldyn {
        char dfb[64];
        int dfd;
        unsigned int vwrite;
+       char vfb[64];
        void *visual;
        /* moldyn general status */
        unsigned char status;
+       /* random */
+       t_random random;
 } t_moldyn;
 
 typedef struct s_ho_params {
@@ -68,7 +86,7 @@ typedef struct s_ho_params {
 typedef struct s_lj_params {
        double sigma6;
        double sigma12;
-       double epsilon;
+       double epsilon4;
 } t_lj_params;
 
 /*
@@ -89,8 +107,16 @@ typedef struct s_lj_params {
 
 #define MOLDYN_TEMP                    273.0
 #define MOLDYN_TAU                     1.0e-15
+#define MOLDYN_CUTOFF                  10.0e-9
 #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 */
@@ -113,12 +139,14 @@ typedef struct s_lj_params {
 int moldyn_usage(char **argv);
 int moldyn_parse_argv(t_moldyn *moldyn,int argc,char **argv);
 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 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);
+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);
@@ -126,12 +154,15 @@ t_3dvec get_total_p(t_atom *atom,int count);
 
 double estimate_time_step(t_moldyn *moldyn,double nn_dist,double t);
 
+int link_cell_init(t_moldyn *moldyn);
+int link_cell_update(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