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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 <sys/types.h>
#include <sys/stat.h>
#include <fcntl.h>
+#include <unistd.h>
#include <math.h>
/* main molecular dynamics api */
#include "moldyn.h"
#include <math.h>
/* main molecular dynamics api */
#include "moldyn.h"
+/* elements */
+#include "pse.h"
+
/* list api */
#include "list/list.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
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
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
int avgskip; // average skip
char sdir[128]; // save root
- t_list
*stage;
// stages
+ t_list
stage;
// stages
int s_cnt; // stage counter
} t_mdrun;
int s_cnt; // stage counter
} t_mdrun;
@@
-108,7
+110,7
@@
typedef struct s_insert_atoms_params {
int ins_atoms;
int element;
u8 brand;
int ins_atoms;
int element;
u8 brand;
- u8 a
a
ttr;
+ u8 attr;
} t_insert_atoms_params;
#define INS_TOTAL 0x01
} t_insert_atoms_params;
#define INS_TOTAL 0x01
@@
-138,9
+140,12
@@
typedef struct s_chaattr_params {
typedef struct s_chsattr_params {
u8 type;
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
} 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_PRELAX 0x04
#define CHSATTR_TRELAX 0x08
#define CHSATTR_AVGRST 0x10
+#define CHSATTR_RSTEPS 0x20
/*
* function prototypes
/*
* function prototypes