added harmonic potntial + bugfixes + boundings

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 85bbfd7..a2633ba 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -9,6 +9,8 @@
 #define MOLDYN_H
 
 #include "math/math.h"
+#include "random/random.h"
+//#include "visual/visual.h"
 
 /* datatypes */
 
@@ -18,26 +20,83 @@ typedef struct s_atom {
        t_3dvec f;      /* forces */
        int element;    /* number of element in pse */
        double mass;    /* atom mass */
+       //t_list vicinity       /* verlet neighbour list */
 } t_atom;
 
+typedef struct s_moldyn {
+       int count;
+       t_atom *atom;
+       double (*potential)(struct s_moldyn *moldyn);
+       void *pot_params;
+       int (*force)(struct s_moldyn *moldyn);
+       double cutoff;
+       double cutoff_square;
+       t_3dvec dim;
+       int (*integrate)(struct s_moldyn *moldyn);
+       int time_steps;
+       double tau;
+       void *visual;
+       int write;
+       unsigned char status;
+} t_moldyn;
 
-/* defines */
+typedef struct s_ho_params {
+       double spring_constant;
+       double equilibrium_distance;
+} t_ho_params;
 
-#define K_BOLTZMANN            1.3807E-23;
+typedef struct s_lj_params {
+       double sigma6;
+       double sigma12;
+       double epsilon;
+} t_lj_params;
+
+/*
+ *  defines
+ */
+
+/* general defines */
+
+#define MOLDYN_STAT_POTENTIAL          0x01
+#define MOLDYN_STAT_FORCE              0x02
+
+/* phsical values */
+
+#define K_BOLTZMANN            1.3807e-27                      /* Nm/K */
+#define AMU                    1.660540e-27                    /* kg */
 
 #define FCC                    0x01
 #define DIAMOND                        0x02
 
 #define C                      0x06
-#define M_C                    6.0
+#define M_C                    (12.011*AMU)
 
-#define Si                     0x0e
-#define M_SI                   14.0
-#define LC_SI                  5.43105
+#define SI                     0x0e
+#define LC_SI                  0.543105e-9                             /* m */
+#define M_SI                   (28.085*AMU)                            /* kg */
+#define LJ_SIGMA_SI            ((0.25*sqrt(3.0)*LC_SI)/1.122462)       /* m */
+#define LJ_EPSILON_SI          (2.1678*1.60e-19)                       /* Nm */
 
 /* function prototypes */
 
 int create_lattice(unsigned char type,int element,double mass,double lc,
                    int a,int b,int c,t_atom **atom);
+int destroy_lattice(t_atom *atom);
+int thermal_init(t_atom *atom,t_random *random,int count,double t);
+int scale_velocity(t_atom *atom,int count,double t);
+double get_e_kin(t_atom *atom,int count);
+double get_e_pot(t_moldyn *moldyn);
+double get_total_energy(t_moldyn *moldyn);
+t_3dvec get_total_p(t_atom *atom,int count);
+
+double estimate_time_step(t_moldyn *moldyn,double nn_dist,double t);
+
+int moldyn_integrate(t_moldyn *moldyn);
+int velocity_verlet(t_moldyn *moldyn);
+
+double potential_harmonic_oscillator(t_moldyn *moldyn);
+int force_harmonic_oscillator(t_moldyn *moldyn);
+double potential_lennard_jones(t_moldyn *moldyn);
+int force_lennard_jones(t_moldyn *moldyn);
 
 #endif