nur foo ...

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index c5cc064..0dbc1f9 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -12,7 +12,6 @@
 #include "random/random.h"
 #include "list/list.h"
 
-
 /*
  * 
  * datatypes
@@ -71,7 +70,7 @@ typedef struct s_moldyn_schedule {
        int total_sched;
        int *runs;
        double *tau;
-       int (*hook)(void *moldyn,void *hook);
+       int (*hook)(void *moldyn,void *hook_params);
        void *hook_params;
 } t_moldyn_schedule;
 
@@ -82,7 +81,6 @@ typedef struct s_moldyn {
 
        t_3dvec dim;            /* dimensions of the simulation volume */
        double volume;          /* volume of sim cell (dim.x*dim.y*dim.z) */
-       double vt1,vt2;
 
        /* potential force function and parameter pointers */
        int (*func1b)(struct s_moldyn *moldyn,t_atom *ai);
@@ -105,7 +103,9 @@ typedef struct s_moldyn {
        double t;               /* actual temperature */
 
        double p_ref;           /* reference pressure */
-       double p;               /* actual pressure */
+       double p;               /* actual pressure (computed by virial) */
+       t_3dvec tp;             /* thermodynamic pressure dU/dV */
+       double dv;              /* dV for thermodynamic pressure calc */
 
        /* pressure and temperature control (velocity/volume scaling) */
        /* (t_tc in units of tau, p_tc in units of tau * isoth. compressib.) */
@@ -137,12 +137,16 @@ typedef struct s_moldyn {
        int mfd;                /* fd for momentum log */
        unsigned int vwrite;    /* how often to visualize atom information */
        unsigned int swrite;    /* how often to create a save file */
+       int rfd;                /* report file descriptor */
+       char rtitle[64];        /* report title */
+       char rauthor[64];       /* report author */
+       int pfd;                /* gnuplot script file descriptor */
 
        u8 status;              /* general moldyn properties */
 
        t_random random;        /* random interface */
 
-       int debug;              /* debugging stuff, ignore */
+       double debug;           /* debugging stuff, ignore */
 } t_moldyn;
 
 #define MOLDYN_STAT_PBX                        0x01    /* periodic boudaries in x */
@@ -160,7 +164,6 @@ typedef struct s_moldyn {
 #define P_SCALE_BERENDSEN              0x04    /* berendsen p control */
 #define P_SCALE_DIRECT                 0x08    /* direct p control */
 
-
 /*
  *
  * potential parameter structures
@@ -232,7 +235,7 @@ typedef struct s_tersoff_exchange {
        t_3dvec dzeta_ji;
 } t_tersoff_exchange;
 
-/* tersoff multi (2!) potential parameters */
+/* tersoff mult (2!) potential parameters */
 typedef struct s_tersoff_mult_params {
        double S[2];            /* tersoff cutoff radii */
        double S2[2];           /* tersoff cutoff radii squared */
@@ -287,7 +290,7 @@ typedef struct s_tersoff_mult_params {
 #define KILOGRAM                       (1.0/AMU)               /* amu */
 #define NEWTON (METER*KILOGRAM/(SECOND*SECOND))        /* A amu / fs^2 */
 #define PASCAL (NEWTON/(METER*METER))                  /* N / A^2 */
-#define ATM    (1.0133e5*PASCAL)                       /* N / A^2 */
+#define ATM    ((1.0133e5*PASCAL))                     /* N / A^2 */
 
 #define MOLDYN_TEMP                    273.0
 #define MOLDYN_TAU                     1.0
@@ -305,6 +308,7 @@ typedef struct s_tersoff_mult_params {
 #define LOG_TOTAL_MOMENTUM             0x02
 #define SAVE_STEP                      0x04
 #define VISUAL_STEP                    0x08
+#define CREATE_REPORT                  0x10
 
 #define TRUE                           1
 #define FALSE                          0
@@ -326,7 +330,8 @@ typedef struct s_tersoff_mult_params {
 #define LC_SI                  (0.543105e-9*METER)             /* A */
 #define M_SI                   28.08553                        /* amu */
 
-#define LJ_SIGMA_SI            ((0.25*sqrt(3.0)*LC_SI)/1.122462)       /* A */
+//#define LJ_SIGMA_SI          ((0.25*sqrt(3.0)*LC_SI)/1.122462)       /* A */
+#define LJ_SIGMA_SI            (LC_SI/1.122462)                        /* A */
 #define LJ_EPSILON_SI          (2.1678*EV)                             /* NA */
 
 #define TM_R_SI                        (2.7e-10*METER)                 /* A */
@@ -359,8 +364,9 @@ typedef struct s_tersoff_mult_params {
  * lattice constants
  */
 
-#define FCC                    0x01
-#define DIAMOND                        0x02
+#define CUBIC                  0x01
+#define FCC                    0x02
+#define DIAMOND                        0x04
 
 
 /*
@@ -391,11 +397,13 @@ int set_potential2b_post(t_moldyn *moldyn,pf_func2b_post func,void *params);
 int set_potential3b(t_moldyn *moldyn,pf_func3b func,void *params);
 
 int moldyn_set_log_dir(t_moldyn *moldyn,char *dir);
+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);
+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 add_atom(t_moldyn *moldyn,int element,double mass,u8 brand,u8 attr,
@@ -407,8 +415,11 @@ double temperature_calc(t_moldyn *moldyn);
 double get_temperature(t_moldyn *moldyn);
 int scale_velocity(t_moldyn *moldyn,u8 equi_init);
 double pressure_calc(t_moldyn *moldyn);
+double thermodynamic_pressure_calc(t_moldyn *moldyn);
 double get_pressure(t_moldyn *moldyn);
 int scale_volume(t_moldyn *moldyn);
+int scale_dim(t_moldyn *moldyn,double scale,u8 x,u8 y,u8 z);
+int scale_atoms(t_moldyn *moldyn,double scale,u8 x,u8 y,u8 z);
 
 double get_e_kin(t_moldyn *moldyn);
 double update_e_kin(t_moldyn *moldyn);
@@ -422,8 +433,10 @@ int link_cell_update(t_moldyn *moldyn);
 int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,t_list *cell);
 int link_cell_shutdown(t_moldyn *moldyn);
 
+typedef int (*set_hook)(void *,void *);
+
 int moldyn_add_schedule(t_moldyn *moldyn,int runs,double tau);
-int moldyn_set_schedule_hook(t_moldyn *moldyn,void *hook,void *hook_params);
+int moldyn_set_schedule_hook(t_moldyn *moldyn,set_hook hook,void *hook_params);
 
 int moldyn_integrate(t_moldyn *moldyn);
 int velocity_verlet(t_moldyn *moldyn);