X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.h;h=71c4d83d36ef95e67b17ef7e5d6c7c89349427b2;hb=b397d0e80a7191ae1f10a86e9a595dcb8668286e;hp=acd233184cae2c04dafc7562299dd5b92e31dfdd;hpb=11fafa5d1eefeebd32e0996d2544adc39b16d8d1;p=physik%2Fposic.git

diff --git a/mdrun.h b/mdrun.h
index acd2331..71c4d83 100644
--- a/mdrun.h
+++ b/mdrun.h
@@ -48,6 +48,8 @@ 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
 
 typedef struct s_mdrun {
 	char cfile[128];			// config file
@@ -76,6 +78,9 @@ typedef struct s_mdrun {
 	int lz;
 	u8 lattice;				// type of lattice
 
+	int fill_element;
+	u8 fill_brand;
+
 	u8 sattr;				// system attributes
 	double temperature;			// temperature
 	double pressure;			// pressure
@@ -145,6 +150,7 @@ typedef struct s_anneal_params {
 	int runs;
 	int count;
 	double dt;
+	int interval;
 } t_anneal_params;
 
 typedef struct s_chaattr_params {
@@ -176,6 +182,18 @@ 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;
+
 /*
  * function prototypes
  */