X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.h;fp=mdrun.h;h=d6476e541e5db74d14dbdc70766510fe0eb517fd;hb=d843bfcc38ac4ad1ceffbb82a1aba8096f791b41;hp=71c4d83d36ef95e67b17ef7e5d6c7c89349427b2;hpb=787848dc9bf3daa2ccb76296de904688cc504a45;p=physik%2Fposic.git

diff --git a/mdrun.h b/mdrun.h
index 71c4d83..d6476e5 100644
--- 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