implemented basic p ctrl stuff + video with 13 fps

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 2d4ca48..83b3a86 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -62,10 +62,16 @@ typedef struct s_linkcell {
        int cells;              /* total amount of cells */
        double len;             /* prefered cell edge length */
        double x,y,z;           /* the actual cell lengthes */
+#ifdef STATIC_LISTS
+       int **subcell;          /* pointer to the cell lists */
+#else
        t_list *subcell;        /* pointer to the cell lists */
+#endif
        int dnlc;               /* direct neighbour lists counter */
 } t_linkcell;
 
+#define MAX_ATOMS_PER_LIST     20
+
 /* moldyn schedule structure */
 typedef struct s_moldyn_schedule {
        int count;
@@ -131,7 +137,8 @@ typedef struct s_moldyn {
        double gp_sum;          /* sum over all gp */
        double gp_avg;          /* average value of gp */
 
-       double virial;          /* actual virial */
+       t_virial vir;           /* actual virial */
+       double virial;
        double virial_sum;      /* sum over all calculated virials */
        double virial_avg;      /* average of virial */
 
@@ -140,8 +147,10 @@ typedef struct s_moldyn {
        double p_sum;           /* sum over all p */
        double p_avg;           /* average value of p */
 
-       t_3dvec tp;             /* thermodynamic pressure dU/dV */
-       double dv;              /* dV for thermodynamic pressure calc */
+       double tp;              /* thermodynamic pressure dU/dV */
+       double tp_sum;          /* sum over dU/dV pressure */
+       double tp_avg;          /* average value of dU/dV pressure */
+       int tp_cnt;             /* how often to do thermodynamic p calc */
 
        /* pressure and temperature control (velocity/volume scaling) */
        /* (t_tc in units of tau, p_tc in units of tau * isoth. compressib.) */
@@ -192,7 +201,9 @@ typedef struct s_moldyn {
        int pfd;                /* fd for pressure log */
        unsigned int twrite;    /* how often to log temperature */
        int tfd;                /* fd for temperature log */
-       unsigned int vwrite;    /* how often to visualize atom information */
+       unsigned int vwrite;    /* how often to log volume */
+       int vfd;                /* fd for volume log */
+       unsigned int awrite;    /* 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 */
@@ -246,6 +257,7 @@ typedef struct s_moldyn {
 #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 GPA    (1e9*PASCAL)                            /* N / A^2 */
 #define BAR    ((1.0e5*PASCAL))                        /* N / A^2 */
 #define K_BOLTZMANN    (1.380650524e-23*METER*NEWTON)  /* NA/K */
 #define K_B2           (K_BOLTZMANN*K_BOLTZMANN)       /* (NA)^2/K^2 */
@@ -268,9 +280,10 @@ typedef struct s_moldyn {
 #define LOG_TOTAL_MOMENTUM             0x02
 #define LOG_PRESSURE                   0x04
 #define LOG_TEMPERATURE                        0x08
-#define SAVE_STEP                      0x10
-#define VISUAL_STEP                    0x20
-#define CREATE_REPORT                  0x40
+#define LOG_VOLUME                     0x10
+#define SAVE_STEP                      0x20
+#define VISUAL_STEP                    0x40
+#define CREATE_REPORT                  0x80
 
 #define TRUE                           1
 #define FALSE                          0
@@ -438,7 +451,8 @@ double get_temperature(t_moldyn *moldyn);
 int scale_velocity(t_moldyn *moldyn,u8 equi_init);
 double virial_sum(t_moldyn *moldyn);
 double pressure_calc(t_moldyn *moldyn);
-int energy_fluctuation_calc(t_moldyn *moldyn);
+int average_reset(t_moldyn *moldyn);
+int average_and_fluctuation_calc(t_moldyn *moldyn);
 int get_heat_capacity(t_moldyn *moldyn);
 double thermodynamic_pressure_calc(t_moldyn *moldyn);
 double get_pressure(t_moldyn *moldyn);
@@ -454,7 +468,11 @@ double estimate_time_step(t_moldyn *moldyn,double nn_dist);
 
 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);
+#else
 int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,t_list *cell);
+#endif
 int link_cell_shutdown(t_moldyn *moldyn);
 
 typedef int (*set_hook)(void *,void *);
@@ -475,8 +493,14 @@ int check_per_bound(t_moldyn *moldyn,t_3dvec *a);
 
 int moldyn_bc_check(t_moldyn *moldyn);
 
+int moldyn_read_save_file(t_moldyn *moldyn,char *file);
+int moldyn_load(t_moldyn *moldyn);
 int get_line(int fd,char *line,int max);
 
+int pair_correlation_init(t_moldyn *moldyn,double dr);
+int calculate_diffusion_coefficient(t_moldyn *moldyn,double *dc);
+int calculate_pair_correlation(t_moldyn *moldyn,double dr,void *ptr);
+
 int visual_init(t_moldyn *moldyn,char *filebase);
 int visual_atoms(t_moldyn *moldyn);