X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=1e9db2a3ae3527e17b33b37dd03b641c5ddceeb9;hb=787848dc9bf3daa2ccb76296de904688cc504a45;hp=0f37a35cb15d6796663b12a8fb20b271fde13981;hpb=0d1dfb1e5027d215fced8ca306dd658f692a2a44;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 0f37a35..1e9db2a 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
@@ -145,6 +153,7 @@ typedef struct s_moldyn {
 
 	double p_ref;		/* reference pressure */
 	double p;		/* actual pressure (computed by virial) */
+	double px,py,pz;	/* components of pressure */
 	double p_sum;		/* sum over all p */
 	double p_avg;		/* average value of p */
 
@@ -241,6 +250,15 @@ typedef struct s_vb {
 	int fd;
 } t_vb;
 
+typedef struct s_part_vals {
+	double r;
+	t_3dvec p;
+	t_3dvec d;
+} t_part_vals;
+
+#define PART_INSIDE_R   1
+#define PART_OUTSIDE_R  2
+
 /*
  *
  *  defines
@@ -351,6 +369,13 @@ typedef struct s_vb {
 #define FCC			0x02
 #define DIAMOND			0x04
 #define ZINCBLENDE		0x08
+#define NONE			0x80
+
+/*
+ * more includes
+ */
+
+//#include "pse.h"
 
 /*
  *
@@ -381,13 +406,17 @@ 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);
+                   u8 attr,u8 brand,int a,int b,int c,t_3dvec *origin,
+                   u8 p_type,t_part_vals *p_vals);
 int add_atom(t_moldyn *moldyn,int element,double mass,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,
+               u8 p_type,t_part_vals *p_vals);
+int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin,
+             u8 p_type,t_part_vals *p_vals);
+int diamond_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin,
+                 u8 p_type,t_part_vals *p_vals);
 int destroy_atoms(t_moldyn *moldyn);
 
 int thermal_init(t_moldyn *moldyn,u8 equi_init);
@@ -416,6 +445,8 @@ 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
@@ -445,6 +476,10 @@ 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);
@@ -459,7 +494,13 @@ 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);
 
 #endif