Merge branch 'leadoff'

[physik/posic.git] / posic.h

diff --git a/posic.h b/posic.h
index 8f306ec..6374e0f 100644 (file)
--- 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>
@@ -14,28 +21,26 @@
 #include <sys/stat.h>
 #include <fcntl.h>
 
-#ifndef POSIC_H
-#define POSIC_H
-
-#define RUNS 15000
-#define TAU 0.001
+#include <math.h>
 
-#define TEMPERATURE 273.0 
+// swapped out functions
+#include "math/math.h"
+#include "list/list.h"
+#include "random/random.h"
 
-#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)
+// moldyn core functions
+#include "moldyn.h"
 
-#define LEN_X 1
-#define LEN_Y 1
-#define LEN_Z 1
-
-#define R_CUTOFF 20
-#define R2_CUTOFF (R_CUTOFF*R_CUTOFF)
+// 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 AMOUNT_SI ((LEN_X/SI_LC)*(LEN_Y/SI_LC)*(LEN_Z/SI_LC)*2)
+/* defines */
 
 #endif