X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=53a22fdd0d0d3e2e3eb09caa451ea63383c89173;hb=881d130efd1104bd886507e3d90f262f7a82cf2d;hp=266436bf3db718a55a0b1f149d749dfcb0c51a5d;hpb=bdb198c5a5fe38361d10f98e7db366b0915e56fb;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 266436b..53a22fd 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -10,6 +10,7 @@
 
 #include "math/math.h"
 #include "random/random.h"
+#include "list/list.h"
 
 /* datatypes */
 
@@ -17,11 +18,18 @@ 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 {
@@ -33,8 +41,14 @@ typedef struct s_moldyn {
 	double (*potential)(struct s_moldyn *moldyn);
 	int (*force)(struct s_moldyn *moldyn);
 	void *pot_params;
+	/* cut off radius, verlet list & co */
 	double cutoff;
 	double cutoff_square;
+	double r_verlet;
+	double dr_max1;
+	double dr_max2;
+	/* linked list / cell method */
+	t_linkcell lc;
 	/* temperature */
 	double t;
 	/* integration of newtons equations */
@@ -129,6 +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);