basic p control added, virial still needed!

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 72ff30b..4203c79 100644 (file)
--- 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);