regular checkin of logfile

[physik/posic.git] / mdrun.h

diff --git a/mdrun.h b/mdrun.h
index 71c4d83..3f2c6ec 100644 (file)
--- a/mdrun.h
+++ b/mdrun.h
@@ -50,6 +50,8 @@ typedef struct s_stage {
 #define STAGE_CHSATTR                          0x06
 #define STAGE_SET_TEMP                         0x07
 #define STAGE_SET_TIMESTEP                     0x08
+#define STAGE_FILL                             0x09
+#define STAGE_THERMAL_INIT                     0x10
 
 typedef struct s_mdrun {
        char cfile[128];                        // config file
@@ -69,18 +71,11 @@ typedef struct s_mdrun {
        u8 pbcz;
 
        int element1;                           // element 1
-       double m1;
        int element2;                           // element 2
-       double m2;
+
        double lc;                              // lattice constant
-       int lx;                                 // amount of lc units
-       int ly;
-       int lz;
        u8 lattice;                             // type of lattice
 
-       int fill_element;
-       u8 fill_brand;
-
        u8 sattr;                               // system attributes
        double temperature;                     // temperature
        double pressure;                        // pressure
@@ -139,8 +134,9 @@ typedef struct s_insert_mixed_atoms_params {
 } t_insert_mixed_atoms_params;
 
 #define INS_TOTAL                              0x01
-#define INS_REGION                             0x02
-#define INS_POS                                        0x03
+#define INS_RECT                               0x02
+#define INS_SPHERE                             0x03
+#define INS_POS                                        0x04
 
 typedef struct s_continue_params {
        int runs;
@@ -194,9 +190,20 @@ typedef struct s_set_timestep_params {
        double tau;
 } t_set_timestep_params;
 
+typedef struct s_fill_params {
+       double lc;                              // lattice constant
+       int lx;                                 // amount of lc units
+       int ly;
+       int lz;
+       u8 lattice;
+       int fill_element;
+       u8 fill_brand;
+       t_part_params p_params;
+       t_defect_params d_params;
+} t_fill_params;
+
 /*
  * function prototypes
  */
 
-
 #endif