X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=538e0eba8863bbb69f1071b72f07584e57a74dbb;hb=1965279af348fbb9b69459d01516bbcd52b6f240;hp=c3b8c6b2ca9206d98e6ae944737a70e1ff675274;hpb=d691728d68773335200ea15374c9155abc3fe3e2;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index c3b8c6b..538e0eb 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -58,6 +58,12 @@ typedef struct s_atom {
 
 #define DEFAULT_ATOM_ATTR	0x74	// 1,2,3 body interaction + visualize
 
+/* special list structure for low mem approach */
+typedef struct s_lowmem_list {
+	int *head;
+	int *list;
+} t_lowmem_list;
+
 /* cell lists */
 typedef struct s_linkcell {
 	int nx,ny,nz;		/* amount of cells in x, y and z direction */
@@ -66,6 +72,8 @@ typedef struct s_linkcell {
 	double x,y,z;		/* the actual cell lengthes */
 #ifdef STATIC_LISTS
 	int **subcell;		/* pointer to the cell lists */
+#elif LOWMEM_LISTS
+	t_lowmem_list *subcell; /* low mem approach list */
 #else
 	t_list *subcell;	/* pointer to the cell lists */
 #endif
@@ -129,14 +137,22 @@ typedef struct s_moldyn {
 	double t_sum;		/* sum over all t */
 	double t_avg;		/* average value of t */
 
+	/* for sale! */
 	t_virial gvir;		/* global virial (absolute coordinates) */
-	double gv;
-	double gv_sum;
-	double gv_avg;
-
-	double gp;		/* pressure computed from global virial */
-	double gp_sum;		/* sum over all gp */
-	double gp_avg;		/* average value of gp */
+	//double gv;
+	//double gv_sum;
+	//double gv_avg;
+	double sale1;
+	double sale2;
+	double sale3;
+
+	// gp stuff exchanged by kinetic energies
+	//double gp;		/* pressure computed from global virial */
+	//double gp_sum;		/* sum over all gp */
+	//double gp_avg;		/* average value of gp */
+	double ekinx;
+	double ekiny;
+	double ekinz;
 
 	t_virial vir;		/* actual virial */
 	double virial;
@@ -242,6 +258,38 @@ typedef struct s_vb {
 	int fd;
 } t_vb;
 
+typedef struct s_part_params {
+	u8 type;
+	double r;
+	t_3dvec p;
+	t_3dvec d;
+} t_part_params;
+
+#define PART_INSIDE_R   1
+#define PART_OUTSIDE_R  2
+#define PART_INSIDE_D   3
+#define PART_OUTSIDE_D  4
+
+typedef struct s_defect_params {
+	u8 type;
+	u8 stype;
+	double od;
+	double dd;
+	int element;
+	u8 brand;
+	u8 attr;
+} t_defect_params;
+
+#define DEFECT_TYPE_0D	1
+#define DEFECT_TYPE_1D	2
+#define DEFECT_TYPE_2D	3
+#define DEFECT_TYPE_3D	4
+
+#define DEFECT_STYPE_DB_X	1
+#define DEFECT_STYPE_DB_Y	2
+#define DEFECT_STYPE_DB_Z	3
+#define DEFECT_STYPE_DB_R	4
+
 /*
  *
  *  defines
@@ -388,14 +436,18 @@ int moldyn_set_report(t_moldyn *moldyn,char *author,char *title);
 int moldyn_set_log(t_moldyn *moldyn,u8 type,int timer);
 int moldyn_log_shutdown(t_moldyn *moldyn);
 
-int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
-                   u8 attr,u8 brand,int a,int b,int c,t_3dvec *origin);
-int add_atom(t_moldyn *moldyn,int element,double mass,u8 brand,u8 attr,
+int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,
+                   u8 attr,u8 brand,int a,int b,int c,t_3dvec *origin,
+                   t_part_params *p_params,t_defect_params *d_params);
+int add_atom(t_moldyn *moldyn,int element,u8 brand,u8 attr,
              t_3dvec *r,t_3dvec *v);
 int del_atom(t_moldyn *moldyn,int tag);
-int cubic_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
-int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
-int diamond_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
+int cubic_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin,
+               t_part_params *p_params,t_defect_params *d_params);
+int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin,
+             t_part_params *p_params,t_defect_params *d_params);
+int diamond_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin,
+                 t_part_params *p_params,t_defect_params *d_params);
 int destroy_atoms(t_moldyn *moldyn);
 
 int thermal_init(t_moldyn *moldyn,u8 equi_init);
@@ -424,6 +476,8 @@ int link_cell_init(t_moldyn *moldyn,u8 vol);
 int link_cell_update(t_moldyn *moldyn);
 #ifdef STATIC_LISTS
 int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,int **cell);
+#elif LOWMEM_LISTS
+int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,int *cell);
 #else
 int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,t_list *cell);
 #endif
@@ -453,6 +507,10 @@ int moldyn_load(t_moldyn *moldyn);
 int process_2b_bonds(t_moldyn *moldyn,void *data,
                      int (*process)(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,
                                     void *data,u8 bc));
+int process_neighbours(t_moldyn *moldyn,void *data,t_atom *atom,
+                       int (*process)(t_moldyn *moldyn,t_atom *atom,t_atom *natom,
+                                      void *data,u8 bc));
+
 int get_line(int fd,char *line,int max);
 
 int pair_correlation_init(t_moldyn *moldyn,double dr);
@@ -467,7 +525,11 @@ int bond_analyze(t_moldyn *moldyn,double *quality);
 int visual_init(t_moldyn *moldyn,char *filebase);
 int visual_bonds_process(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,
                          void *data,u8 bc);
+#ifdef VISUAL_THREAD
+void *visual_atoms(void *ptr);
+#else
 int visual_atoms(t_moldyn *moldyn);
+#endif
 
 int fpu_set_rtd(void);