X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=f515f41059e65c1be8910018a063d3bc1ecd685e;hb=4e6604346459a4a8619bfc45f2a4b7dbd925ae86;hp=65f0d8da10cfa0753b72ffdeac86dadf7d407917;hpb=3ffe2a08e25fc091b6241885055450009267e2d8;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 65f0d8d..f515f41 100644
--- 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 +70,11 @@ 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);
+int force_lennard_jones(t_moldyn *moldyn);
 
 #endif