X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=posic.h;h=6374e0fe9a8510c6b13f035c18eb6d88b2535c47;hp=fa0846e71d9b52102e096082ff4ddf2e774e904c;hb=HEAD;hpb=ccac57196d1648755ea7c0bc338a31915c21a268

diff --git a/posic.h b/posic.h
index fa0846e..6374e0f 100644
--- a/posic.h
+++ b/posic.h
@@ -1,11 +1,18 @@
 /*
  * posic.h - precipitation process of silicon carbide in silicon
  *
- * author: Frank Zirkelbach <hackbard@hackdaworl.org>
+ * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
  *
  */
 
+#ifndef POSIC_H
+#define POSIC_H
+
+/* includes */
+
 #define _GNU_SOURCE
+
+// system
 #include <stdio.h>
 #include <stdlib.h>
 #include <string.h>
@@ -14,41 +21,26 @@
 #include <sys/stat.h>
 #include <fcntl.h>
 
-#ifndef POSIC_H
-#define POSIC_H
+#include <math.h>
+
+// swapped out functions
+#include "math/math.h"
+#include "list/list.h"
+#include "random/random.h"
+
+// moldyn core functions
+#include "moldyn.h"
+
+// potentials
+#include "potentials/harmonic_oscillator.h"
+#include "potentials/lennard_jones.h"
+#include "potentials/albe.h"
+#ifdef TERSOFF_ORIG
+#include "potentials/tersoff_orig.h"	// obsolete & wrong! ;)
+#else
+#include "potentials/tersoff.h"
+#endif
 
-#define LEN_X 50
-#define LX (1.0*LEN_X/2)
-#define LEN_Y 50
-#define LY (1.0*LEN_Y/2)
-#define LEN_Z 50
-#define LZ (1.0*LEN_Z/2)
-
-#define RUNS 1000
-#define TAU 0.001
-
-#define R_CUTOFF 20
-#define R2_CUTOFF (R_CUTOFF*R_CUTOFF)
-
-#define SI_M 1
-#define SI_LC 5.43105
-#define LJ_SIGMA SI_LC
-#define LJ_SIGMA_02 (LJ_SIGMA*LJ_SIGMA)
-#define LJ_SIGMA_06 (LJ_SIGMA_02*LJ_SIGMA_02*LJ_SIGMA_02)
-#define LJ_SIGMA_12 (LJ_SIGMA_06*LJ_SIGMA_06)
-
-#define AMOUNT_SI ((LEN_X/SI_LC)*(LEN_Y/SI_LC)*(LEN_Z/SI_LC)*2)
-
-typedef struct s_atom {
-	double x;
-	double y;
-	double z;
-	double vx;
-	double vy;
-	double vz;
-	double fx;
-	double fy;
-	double fz;
-} t_atom;
+/* defines */
 
 #endif