nearly finished init stuff (probs with rand function!)

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 1f9800c..65f0d8d 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -9,6 +9,7 @@
 #define MOLDYN_H
 
 #include "math/math.h"
+#include "random/random.h"
 
 /* datatypes */
 
@@ -23,6 +24,8 @@ typedef struct s_atom {
 
 /* defines */
 
+#define K_BOLTZMANN            1.3807E-23
+
 #define FCC                    0x01
 #define DIAMOND                        0x02
 
@@ -37,5 +40,9 @@ typedef struct s_atom {
 
 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);
 
 #endif