#include "math/math.h"
#include "random/random.h"
+#include "list/list.h"
+
/* datatypes */
+
+/* the atom of the md simulation */
+
typedef struct s_atom {
- t_3dvec r; /* positions */
- t_3dvec v; /* velocities */
- t_3dvec f; /* forces */
- int element; /* number of element in pse */
- double mass; /* atom mass */
- //t_list vicinity /* verlet neighbour list */
+ t_3dvec r; /* position */
+ t_3dvec v; /* velocity */
+ t_3dvec f; /* force */
+ int element; /* number of element in pse */
+ double mass; /* atom mass */
+ unsigned char attr; /* attributes */
} t_atom;
+#define ATOM_ATTR_FP 0x01 /* fixed position (bulk material) */
+#define ATOM_ATTR_HB 0x02 /* coupled to heat bath (velocity scaling) */
+
+/* cell lists */
+
+typedef struct s_linkcell {
+ int nx,ny,nz; /* amount of cells in x, y and z direction */
+ int cells; /* total amount of cells */
+ double len; /* prefered cell edge length */
+ double x,y,z; /* the actual cell lengthes */
+ t_list *subcell; /* pointer to the cell lists */
+ int dnlc; /* direct neighbour lists counter */
+} t_linkcell;
+
#include "visual/visual.h"
+# moldyn properties structure */
+
typedef struct s_moldyn {
- /* atoms, amount, dimensions */
- int count;
- t_atom *atom;
- t_3dvec dim;
+
+ int count; /* total amount of atoms */
+ t_atom *atom; /* pointer to the atoms */
+ t_3dvec dim; /* dimensions of the simulation volume */
/* potential, force & parameters */
- double (*potential)(struct s_moldyn *moldyn);
- int (*force)(struct s_moldyn *moldyn);
- void *pot_params;
+
+ /* potential force funtion created by the user */
+ int (*potential_force_function)(struct s_moldyn *moldyn);
+ void *pot_params; /* parameters describing the potential */
+
double cutoff;
double cutoff_square;
+ /* linked list / cell method */
+ t_linkcell lc;
/* temperature */
double t;
/* integration of newtons equations */
int (*integrate)(struct s_moldyn *moldyn);
int time_steps;
double tau;
+ double tau_square;
+ /* energy */
+ double energy;
/* logging & visualization */
+ t_visual vis;
unsigned char lvstat;
unsigned int ewrite;
char efb[64];
void *visual;
/* moldyn general status */
unsigned char status;
+ /* random */
+ t_random random;
} t_moldyn;
typedef struct s_ho_params {
double epsilon4;
} t_lj_params;
+typedef struct s_tersoff_params {
+ double l_1,l_2;
+ double m_1,m_2;
+ double a_1,a_2;
+ double b_1,b_2;
+ double r_1,r_2;
+ double s_1,s_2;
+} t_tersoff_params;
+
/*
* defines
*/
#define MOLDYN_TEMP 273.0
#define MOLDYN_TAU 1.0e-15
+#define MOLDYN_CUTOFF 10.0e-9
#define MOLDYN_RUNS 1000000
+#define MOLDYN_INTEGRATE_VERLET 0x00
+#define MOLDYN_INTEGRATE_DEFAULT MOLDYN_INTEGRATE_VERLET
+
+#define MOLDYN_POTENTIAL_HO 0x00
+#define MOLDYN_POTENTIAL_LJ 0x01
+#define MOLDYN_POTENTIAL_DEFAULT MOLDYN_POTENTIAL_LJ
+
/* phsical values */
#define K_BOLTZMANN 1.3807e-27 /* Nm/K */
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_log_init(t_moldyn *moldyn);
+int moldyn_init(t_moldyn *moldyn,int argc,char **argv);
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_moldyn *moldyn,t_random *random,int count);
-int scale_velocity(t_moldyn *moldyn,int count);
+int thermal_init(t_moldyn *moldyn);
+int scale_velocity(t_moldyn *moldyn);
double get_e_kin(t_atom *atom,int count);
double get_e_pot(t_moldyn *moldyn);
double get_total_energy(t_moldyn *moldyn);
double estimate_time_step(t_moldyn *moldyn,double nn_dist,double t);
+int link_cell_init(t_moldyn *moldyn);
+int link_cell_update(t_moldyn *moldyn);
+int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,t_list *cell);
+int link_cell_shutdown(t_moldyn *moldyn);
+
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);
+int harmonic_oscillator(t_moldyn *moldyn);
+int lennard_jones(t_moldyn *moldyn);
#endif