more testing

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index d94e193..42764c5 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -10,7 +10,6 @@
 
 #include "math/math.h"
 #include "random/random.h"
-//#include "visual/visual.h"
 
 /* datatypes */
 
@@ -20,23 +19,52 @@ 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 {
+       /* atoms, amount, dimensions */
        int count;
        t_atom *atom;
+       t_3dvec dim;
+       /* potential, force & parameters */
        double (*potential)(struct s_moldyn *moldyn);
-       void *pot_params;
        int (*force)(struct s_moldyn *moldyn);
+       void *pot_params;
+       double cutoff;
        double cutoff_square;
-       t_3dvec dim;
+       /* temperature */
+       double t;
+       /* integration of newtons equations */
        int (*integrate)(struct s_moldyn *moldyn);
        int time_steps;
        double tau;
+       /* logging & visualization */
+       unsigned char lvstat;
+       unsigned int ewrite;
+       char efb[64];
+       int efd;
+       unsigned int mwrite;
+       char mfb[64];
+       int mfd;
+       unsigned int swrite;
+       char sfb[64];
+       int sfd;
+       unsigned int dwrite;
+       char dfb[64];
+       int dfd;
+       unsigned int vwrite;
+       char vfb[64];
        void *visual;
+       /* moldyn general status */
        unsigned char status;
 } t_moldyn;
 
+typedef struct s_ho_params {
+       double spring_constant;
+       double equilibrium_distance;
+} t_ho_params;
+
 typedef struct s_lj_params {
        double sigma6;
        double sigma12;
@@ -49,39 +77,61 @@ typedef struct s_lj_params {
 
 /* general defines */
 
+#define MOLDYN_LVSTAT_TOTAL_E          0x01
+#define MOLDYN_LVSTAT_TOTAL_M          0x02
+#define MOLDYN_LVSTAT_SAVE             0x04
+#define MOLDYN_LVSTAT_DUMP             0x08
+#define MOLDYN_LVSTAT_VISUAL           0x10
+#define MOLDYN_LVSTAT_INITIALIZED      0x80
+
 #define MOLDYN_STAT_POTENTIAL          0x01
 #define MOLDYN_STAT_FORCE              0x02
 
+#define MOLDYN_TEMP                    273.0
+#define MOLDYN_TAU                     1.0e-15
+#define MOLDYN_RUNS                    1000000
+
 /* phsical values */
 
-//#define K_BOLTZMANN          1.3807E-23
-#define K_BOLTZMANN            1.0
+#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 moldyn_usage(char **argv);
+int moldyn_parse_argv(t_moldyn *moldyn,int argc,char **argv);
+int moldyn_log_init(t_moldyn *moldyn,void *v);
+int moldyn_shutdown(t_moldyn *moldyn);
+
 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);
+int thermal_init(t_moldyn *moldyn,t_random *random,int count);
+int scale_velocity(t_moldyn *moldyn,int count);
 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);