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[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index c6712ba..717388a 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -39,60 +39,73 @@ typedef struct s_linkcell {
        double x,y,z;           /* the actual cell lengthes */
        t_list *subcell;        /* pointer to the cell lists */
        int dnlc;               /* direct neighbour lists counter */
+       int countn;             /* amount of neighbours */
 } t_linkcell;
 
 #include "visual/visual.h"
 
-# moldyn properties structure */
+# moldyn structure */
 
 typedef struct s_moldyn {
 
        int count;              /* total amount of atoms */
        t_atom *atom;           /* pointer to the atoms */
+
        t_3dvec dim;            /* dimensions of the simulation volume */
-       /* potential, force & parameters */
 
-       /* potential force funtion created by the user */
-       int (*potential_force_function)(struct s_moldyn *moldyn);
+       /* potential force function pointer and parameters */
+       int (*pf_func1b)(struct s_moldyn *,t_atom *);
+       int (*pf_func2b)(struct s_moldyn *,t_atom *,t_atom *);
+       int (*pf_func3b)(struct s_moldyn *,t_atom *,t_atom *,t_atom *);
+       //int (*potential_force_function)(struct s_moldyn *moldyn);
        void *pot_params;       /* parameters describing the potential */ 
 
-       double cutoff;
-       double cutoff_square;
-       /* linked list / cell method */
-       t_linkcell lc;
-       /* temperature */
-       double t;
-       /* integration of newtons equations */
+       double cutoff;          /* cutoff radius */
+       double cutoff_square;   /* square of the cutoff radius */
+
+       t_linkcell lc;          /* linked cell method */
+
+       double t;               /* temperature */
+
+       /* integration function pointer */
        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];
-       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;
-       /* moldyn general status */
-       unsigned char status;
-       /* random */
-       t_random random;
+       int time_steps;         /* amount of iterations */
+       double tau;             /* delta t */
+       double tau_square;      /* delta t squared */
+
+       double energy;          /* energy */
+
+       t_visual vis;           /* visualization/log/save interface structure */
+       unsigned char lvstat;   /* log & vis properties */
+       unsigned int ewrite;    /* how often to log energy */
+       char efb[64];           /* energy log filename */
+       int efd;                /* fd for energy log */
+       unsigned int mwrite;    /* how often to log momentum */
+       char mfb[64];           /* momentum log filename */
+       int mfd;                /* fd for momentum log */
+       unsigned int vwrite;    /* how often to visualize atom information */
+       char vfb[64];           /* visualization file name base */
+       void *visual;           /* pointer (hack!) */
+       unsigned int swrite;    /* how often to create a save file */
+
+       unsigned char status;   /* general moldyn properties */
+
+       t_random random;        /* random interface */
 } t_moldyn;
 
+#define MOLDYN_LVSTAT_TOTAL_E          0x01
+#define MOLDYN_LVSTAT_TOTAL_M          0x02
+#define MOLDYN_LVSTAT_SAVE             0x04
+#define MOLDYN_LVSTAT_VISUAL           0x08
+#define MOLDYN_LVSTAT_INITIALIZED      0x10
+
+#define MOLDYN_STAT_1BP                        0x01
+#define MOLDYN_STAT_2BP                        0x02    /* define for pair potentials */
+#define MOLDYN_STAT_3BP                        0x04    /* define for 3 body pot */ 
+#define MOLDYN_STAT_PBX                        0x08    /* periodic boudaries in x */
+#define MOLDYN_STAT_PBY                        0x10    /* y */
+#define MOLDYN_STAT_PBZ                        0x20    /* and z direction */
+
 typedef struct s_ho_params {
        double spring_constant;
        double equilibrium_distance;
@@ -119,27 +132,17 @@ typedef struct s_tersoff_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_CUTOFF                  10.0e-9
 #define MOLDYN_RUNS                    1000000
 
 #define MOLDYN_INTEGRATE_VERLET                0x00
-#define MOLDYN_INTEGRATE_DEFAULT MOLDYN_INTEGRATE_VERLET
+#define MOLDYN_INTEGRATE_DEFAULT       MOLDYN_INTEGRATE_VERLET
 
 #define MOLDYN_POTENTIAL_HO            0x00
 #define MOLDYN_POTENTIAL_LJ            0x01
-#define MOLDYN_POTENTIAL_DEFAULT MOLDYN_POTENTIAL_LJ
+#define MOLDYN_POTENTIAL_DEFAULT       MOLDYN_POTENTIAL_LJ
 
 /* phsical values */