X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=4203c79e4cd92ffc7cf1da846a1c7d589cd02a46;hb=88ea16029cc07a837977f737f4536fa3e881dcee;hp=72ff30bdfb00ab876cce6261360b827298c77043;hpb=72df64eacc634e315f2205fc7bd2406223f92bf3;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 72ff30b..4203c79 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -27,6 +27,7 @@ typedef struct s_atom {
 	t_3dvec r;		/* position */
 	t_3dvec v;		/* velocity */
 	t_3dvec f;		/* force */
+	t_3dvec virial;		/* virial */
 	int element;		/* number of element in pse */
 	double mass;		/* atom mass */
 	u8 bnum;		/* brand number */
@@ -67,6 +68,7 @@ typedef struct s_moldyn {
 	t_atom *atom;		/* pointer to the atoms */
 
 	t_3dvec dim;		/* dimensions of the simulation volume */
+	double volume;		/* volume of sim cell (dim.x*dim.y*dim.z) */
 
 	/* potential force function and parameter pointers */
 	int (*func1b)(struct s_moldyn *moldyn,t_atom *ai);
@@ -92,7 +94,7 @@ typedef struct s_moldyn {
 	double p;		/* actual pressure */
 
 	/* pressure and temperature control (velocity/volume scaling) */
-	/* (in units of tau!) */
+	/* (t_tc in units of tau, p_tc in units of tau * isoth. compressib.) */
 	unsigned char pt_scale;	/* type of p and t scaling */
 	double t_tc;		/* t berendsen control time constant */
 	double p_tc;		/* p berendsen control time constant */
@@ -129,13 +131,15 @@ typedef struct s_moldyn {
 	int debug;		/* debugging stuff, ignore */
 } t_moldyn;
 
-#define MOLDYN_STAT_PBX			0x08	/* periodic boudaries in x */
-#define MOLDYN_STAT_PBY			0x10	/* y */
-#define MOLDYN_STAT_PBZ			0x20	/* and z direction */
+#define MOLDYN_STAT_PBX			0x01	/* periodic boudaries in x */
+#define MOLDYN_STAT_PBY			0x02	/* y */
+#define MOLDYN_STAT_PBZ			0x04	/* and z direction */
 
-#define MOLDYN_1BP			0x00	/* care about single */
-#define MOLDYN_2BP			0x01	/* 2 body */
-#define MOLDYN_3BP			0x02	/* and 3 body particle pots */
+#define MOLDYN_PSCALE			0x08	/* size controlled by piston */
+
+#define MOLDYN_1BP			0x10	/* care about single */
+#define MOLDYN_2BP			0x20	/* 2 body */
+#define MOLDYN_3BP			0x40	/* and 3 body particle pots */
 
 #define T_SCALE_BERENDSEN		0x01	/* berendsen t control */
 #define T_SCALE_DIRECT			0x02	/* direct t control */
@@ -246,12 +250,17 @@ typedef struct s_tersoff_mult_params {
  *
  */
 
+#define ONE_THIRD	(1.0/3.0)
+
 /*
  * default values
  *
  * - length unit: 1 A (1 A = 1e-10 m)
  * - time unit: 1 fs (1 fs = 1e-15 s)
  * - mass unit: 1 amu (1 amu = 1.6605388628e-27 kg )
+ *
+ * fyi: in the following 1 N = (amu*A)/(fs*fs)
+ *
  */
 
 #define METER				1e10			/* A */
@@ -259,6 +268,8 @@ typedef struct s_tersoff_mult_params {
 #define AMU				1.6605388628e-27	/* kg */
 #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 MOLDYN_TEMP			273.0
 #define MOLDYN_TAU			1.0
@@ -284,6 +295,7 @@ typedef struct s_tersoff_mult_params {
  *
  * phsical values / constants
  *
+ *
  */
 
 #define K_BOLTZMANN		(1.380650524e-23*METER*NEWTON)	/* NA/K */
@@ -349,6 +361,7 @@ int moldyn_shutdown(t_moldyn *moldyn);
 int set_int_alg(t_moldyn *moldyn,u8 algo);
 int set_cutoff(t_moldyn *moldyn,double cutoff);
 int set_temperature(t_moldyn *moldyn,double t_ref);
+int set_pressure(t_moldyn *moldyn,double p_ref);
 int set_pt_scale(t_moldyn *moldyn,u8 ptype,double ptc,u8 ttype,double ttc);
 int set_dim(t_moldyn *moldyn,double x,double y,double z,u8 visualize);
 int set_nn_dist(t_moldyn *moldyn,double dist);
@@ -370,6 +383,7 @@ int destroy_atoms(t_moldyn *moldyn);
 
 int thermal_init(t_moldyn *moldyn,u8 equi_init);
 int scale_velocity(t_moldyn *moldyn,u8 equi_init);
+int scale_volume(t_moldyn *moldyn);
 
 double get_e_kin(t_moldyn *moldyn);
 double get_e_pot(t_moldyn *moldyn);