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more precise print for t and p scaling
[physik/posic.git]
/
mdrun.h
diff --git
a/mdrun.h
b/mdrun.h
index
be8e2a4
..
ad5c0c2
100644
(file)
--- a/
mdrun.h
+++ b/
mdrun.h
@@
-11,6
+11,7
@@
#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>
#include <math.h>
@@
-53,8
+54,9
@@
typedef struct s_mdrun {
double timestep; // timestep
u8 potential; // potential
double timestep; // timestep
u8 potential; // potential
-
double cutoff; // cutoff radius
double cutoff; // cutoff radius
+ double nnd; // next neighbour distance
+
t_3dvec dim; // simulation volume
u8 pbcx; // periodic boundary conditions
u8 pbcy;
t_3dvec dim; // simulation volume
u8 pbcx; // periodic boundary conditions
u8 pbcy;
@@
-73,10
+75,8
@@
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
+91,7
@@
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;
@@
-108,11
+108,12
@@
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
#define INS_REGION 0x02
} t_insert_atoms_params;
#define INS_TOTAL 0x01
#define INS_REGION 0x02
+#define INS_POS 0x03
typedef struct s_continue_params {
int runs;
typedef struct s_continue_params {
int runs;
@@
-138,9
+139,12
@@
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
+152,7
@@
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