X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.h;h=20d68d7f5aae59cd3d44fbc3b99154267eec7056;hb=3592f3b0cf641729566674a7cdfd8eff3f61f59a;hp=be8e2a40df51db55552df1366182de9d6eae38b1;hpb=d7f67c88195ab155f2737e57cc5e81973d3feb0c;p=physik%2Fposic.git

diff --git a/mdrun.h b/mdrun.h
index be8e2a4..20d68d7 100644
--- a/mdrun.h
+++ b/mdrun.h
@@ -11,12 +11,16 @@
 #include <sys/types.h>
 #include <sys/stat.h>
 #include <fcntl.h>
+#include <unistd.h>
 
 #include <math.h>
 
 /* main molecular dynamics api */
 #include "moldyn.h"
 
+/* elements */
+#include "pse.h"
+
 /* list api */
 #include "list/list.h"
 
@@ -73,10 +77,8 @@ typedef struct s_mdrun {
 	u8 sattr;				// system attributes
 	double temperature;			// temperature
 	double pressure;			// pressure
-	double p_tau;				// pressure tau
-	double t_tau;				// temperature tau
-	double dp;				// delta p fpr pctrl
-	double dt;				// delta t for tctrl
+	double dp;
+	double dt;
 	int relax_steps;			// amount of relaxation steps
 
 	int prerun;				// amount of loops in first run
@@ -91,7 +93,7 @@ typedef struct s_mdrun {
 	int avgskip;				// average skip
 	char sdir[128];				// save root
 
-	t_list *stage;				// stages
+	t_list stage;				// stages
 	int s_cnt;				// stage counter
 } t_mdrun;
 
@@ -108,7 +110,7 @@ typedef struct s_insert_atoms_params {
 	int ins_atoms;
 	int element;
 	u8 brand;
-	u8 aattr;
+	u8 attr;
 } t_insert_atoms_params;
 
 #define INS_TOTAL				0x01
@@ -138,9 +140,12 @@ typedef struct s_chaattr_params {
 
 typedef struct s_chsattr_params {
 	u8 type;
-	double tau;
-	u8 ctrl;
-	double delta;
+	double ttau;
+	double ptau;
+	double dt;
+	double dp;
+	int rsteps;
+	u8 avgrst;
 } t_chsattr_params;
 
 #define CHSATTR_PCTRL				0x01
@@ -148,6 +153,7 @@ typedef struct s_chsattr_params {
 #define CHSATTR_PRELAX				0x04
 #define CHSATTR_TRELAX				0x08
 #define CHSATTR_AVGRST				0x10
+#define CHSATTR_RSTEPS				0x20
 
 /*
  * function prototypes