started potential and force stuff

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 65f0d8d..b43ed8e 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -21,10 +21,36 @@ typedef struct s_atom {
        double mass;    /* atom mass */
 } 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_square;
+       t_3dvec dim;
+       unsigned char status;
+} t_moldyn;
 
-/* defines */
+typedef struct s_lj_params {
+       double sigma6;
+       double sigma12;
+       double epsilon;
+} t_lj_params;
 
-#define K_BOLTZMANN            1.3807E-23
+/*
+ *  defines
+ */
+
+/* general defines */
+
+#define MOLDYN_STAT_POTENTIAL          0x01
+#define MOLDYN_STAT_FORCE              0x02
+
+/* phsical values */
+
+//#define K_BOLTZMANN          1.3807E-23
+#define K_BOLTZMANN            1.0
 
 #define FCC                    0x01
 #define DIAMOND                        0x02
@@ -44,5 +70,10 @@ 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 potential_lennard_jones(t_moldyn *moldyn);
 
 #endif