regular checkin of logfile

[physik/posic.git] / mdrun.h

diff --git a/mdrun.h b/mdrun.h
index acd2331..3f2c6ec 100644 (file)
--- a/mdrun.h
+++ b/mdrun.h
@@ -48,6 +48,10 @@ typedef struct s_stage {
 #define STAGE_ANNEAL                           0x04
 #define STAGE_CHAATTR                          0x05
 #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
@@ -67,13 +71,9 @@ 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
 
        u8 sattr;                               // system attributes
@@ -134,8 +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;
@@ -145,6 +146,7 @@ typedef struct s_anneal_params {
        int runs;
        int count;
        double dt;
+       int interval;
 } t_anneal_params;
 
 typedef struct s_chaattr_params {
@@ -176,9 +178,32 @@ typedef struct s_chsattr_params {
 #define CHSATTR_AVGRST                         0x10
 #define CHSATTR_RSTEPS                         0x20
 
+typedef struct s_set_temp_params {
+       u8 type;
+       double val;
+} t_set_temp_params;
+
+#define SET_TEMP_CURRENT                       0x01
+#define SET_TEMP_VALUE                         0x02
+
+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