X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.h;h=fad1f62952d8a188327e7a6869eb19a82dc5add2;hb=dfb47bde6bf974d1b231048ec8bcda712404ccc1;hp=acd233184cae2c04dafc7562299dd5b92e31dfdd;hpb=11fafa5d1eefeebd32e0996d2544adc39b16d8d1;p=physik%2Fposic.git

diff --git a/mdrun.h b/mdrun.h
index acd2331..fad1f62 100644
--- 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
@@ -145,6 +145,7 @@ typedef struct s_anneal_params {
 	int runs;
 	int count;
 	double dt;
+	int interval;
 } t_anneal_params;
 
 typedef struct s_chaattr_params {
@@ -176,9 +177,32 @@ 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