basic linked list / cell method support implemented

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index a2633ba..53a22fd 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 */
 
@@ -18,25 +18,61 @@ 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 vicinity       /* verlet neighbour list */
+       t_list verlet;  /* verlet neighbour list */
 } t_atom;
 
+typedef struct s_linkcell {
+       int nx,ny,nz;
+       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);
-       void *pot_params;
        int (*force)(struct s_moldyn *moldyn);
+       void *pot_params;
+       /* cut off radius, verlet list & co */
        double cutoff;
        double cutoff_square;
-       t_3dvec dim;
+       double r_verlet;
+       double dr_max1;
+       double dr_max2;
+       /* 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;
+       /* logging & visualization */
+       unsigned char lvstat;
+       unsigned int ewrite;
+       char efb[64];
+       int efd;
+       unsigned int mwrite;
+       char mfb[64];
+       int mfd;
+       unsigned int swrite;
+       char sfb[64];
+       int sfd;
+       unsigned int dwrite;
+       char dfb[64];
+       int dfd;
+       unsigned int vwrite;
+       char vfb[64];
        void *visual;
-       int write;
+       /* moldyn general status */
        unsigned char status;
 } t_moldyn;
 
@@ -48,7 +84,7 @@ typedef struct s_ho_params {
 typedef struct s_lj_params {
        double sigma6;
        double sigma12;
-       double epsilon;
+       double epsilon4;
 } t_lj_params;
 
 /*
@@ -57,9 +93,20 @@ typedef struct s_lj_params {
 
 /* general defines */
 
+#define MOLDYN_LVSTAT_TOTAL_E          0x01
+#define MOLDYN_LVSTAT_TOTAL_M          0x02
+#define MOLDYN_LVSTAT_SAVE             0x04
+#define MOLDYN_LVSTAT_DUMP             0x08
+#define MOLDYN_LVSTAT_VISUAL           0x10
+#define MOLDYN_LVSTAT_INITIALIZED      0x80
+
 #define MOLDYN_STAT_POTENTIAL          0x01
 #define MOLDYN_STAT_FORCE              0x02
 
+#define MOLDYN_TEMP                    273.0
+#define MOLDYN_TAU                     1.0e-15
+#define MOLDYN_RUNS                    1000000
+
 /* phsical values */
 
 #define K_BOLTZMANN            1.3807e-27                      /* Nm/K */
@@ -79,11 +126,16 @@ typedef struct s_lj_params {
 
 /* function prototypes */
 
+int moldyn_usage(char **argv);
+int moldyn_parse_argv(t_moldyn *moldyn,int argc,char **argv);
+int moldyn_log_init(t_moldyn *moldyn,void *v);
+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_atom *atom,t_random *random,int count,double t);
-int scale_velocity(t_atom *atom,int count,double t);
+int thermal_init(t_moldyn *moldyn,t_random *random,int count);
+int scale_velocity(t_moldyn *moldyn,int count);
 double get_e_kin(t_atom *atom,int count);
 double get_e_pot(t_moldyn *moldyn);
 double get_total_energy(t_moldyn *moldyn);
@@ -91,6 +143,13 @@ 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_shutdown(t_moldyn *moldyn);
+
 int moldyn_integrate(t_moldyn *moldyn);
 int velocity_verlet(t_moldyn *moldyn);