security checkin: fixes to lattice stage, px py pz calc (now default!

[physik/posic.git] / mdrun.h

diff --git a/mdrun.h b/mdrun.h
index 71c4d83..d6476e5 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
@@ -72,15 +74,10 @@ typedef struct s_mdrun {
        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
@@ -194,9 +191,20 @@ 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;
+       u8 p_type;
+       t_part_vals p_vals;
+} t_fill_params;
+
 /*
  * function prototypes
  */
 
-
 #endif