added report system, still messing around with virial pressure

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 23b5100..7329099 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -12,6 +12,7 @@
 #include "random/random.h"
 #include "list/list.h"
 
+#include "report/report.h"
 
 /*
  * 
@@ -71,7 +72,7 @@ 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;
 
@@ -104,7 +105,9 @@ 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.) */
@@ -136,6 +139,10 @@ 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 */
 
@@ -159,7 +166,6 @@ typedef struct s_moldyn {
 #define P_SCALE_BERENDSEN              0x04    /* berendsen p control */
 #define P_SCALE_DIRECT                 0x08    /* direct p control */
 
-
 /*
  *
  * potential parameter structures
@@ -183,6 +189,7 @@ typedef struct s_lj_params {
        double sigma6;
        double sigma12;
        double epsilon4;
+       double uc;
 } t_lj_params;
 
 /*
@@ -303,6 +310,7 @@ 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
@@ -357,8 +365,9 @@ typedef struct s_tersoff_mult_params {
  * lattice constants
  */
 
-#define FCC                    0x01
-#define DIAMOND                        0x02
+#define CUBIC                  0x01
+#define FCC                    0x02
+#define DIAMOND                        0x04
 
 
 /*
@@ -389,11 +398,13 @@ 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,
@@ -401,11 +412,18 @@ int add_atom(t_moldyn *moldyn,int element,double mass,u8 brand,u8 attr,
 int destroy_atoms(t_moldyn *moldyn);
 
 int thermal_init(t_moldyn *moldyn,u8 equi_init);
+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 get_e_pot(t_moldyn *moldyn);
+double update_e_kin(t_moldyn *moldyn);
 double get_total_energy(t_moldyn *moldyn);
 t_3dvec get_total_p(t_moldyn *moldyn);
 
@@ -416,16 +434,19 @@ 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);
 
 int potential_force_calc(t_moldyn *moldyn);
+inline int virial_calc(t_atom *a,t_3dvec *f,t_3dvec *d)
+       __attribute__((always_inline));
 inline int check_per_bound(t_moldyn *moldyn,t_3dvec *a)
        __attribute__((always_inline));
-int check_per_bound(t_moldyn *moldyn,t_3dvec *a);
 int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int tersoff_mult_complete_params(t_tersoff_mult_params *p);