X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=7329099471555c62dfc7aec3fe37d2be387be34d;hb=f3e4193447ac49a8953515910d4b4e6ce2c7608b;hp=8254568af609f69d171862a7ba9d8023bee8decc;hpb=9f6af2cd82a72451741b68ca333f94c6c1d2eec5;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 8254568..7329099 100644
--- 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);
@@ -105,7 +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.) */
@@ -137,6 +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 */
 
@@ -160,7 +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
@@ -305,6 +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
@@ -359,8 +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
 
 
 /*
@@ -391,11 +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,
@@ -407,8 +416,11 @@ 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);