fixed compile errors, no testing yet!

[physik/posic.git] / mdrun.h

diff --git a/mdrun.h b/mdrun.h
index be8e2a4..20d68d7 100644 (file)
--- 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