added report system, still messing around with virial pressure

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index c910d7f..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"
 
 /*
  * 
@@ -82,7 +83,6 @@ 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);
@@ -139,6 +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 */
 
@@ -162,7 +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
@@ -307,6 +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
@@ -361,8 +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
 
 
 /*
@@ -393,11 +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,