X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.h;h=953ec0d25a7c122b9850cdabdaa6c0a844d573c9;hb=3de2d654be3a4c430261798edbe7c17201e4f366;hp=3b2494602b59b1c32a9b1a65238cfc8a684d6c7e;hpb=55d034d62eaf9974c43436757d364ae7ec98d1a6;p=physik%2Fposic.git

diff --git a/mdrun.h b/mdrun.h
index 3b24946..953ec0d 100644
--- a/mdrun.h
+++ b/mdrun.h
@@ -43,14 +43,19 @@ typedef struct s_stage {
 
 #define STAGE_DISPLACE_ATOM			0x00
 #define STAGE_INSERT_ATOMS			0x01
-#define STAGE_CONTINUE				0x02
-#define STAGE_ANNEAL				0x03
-#define STAGE_CHAATTR				0x04
-#define STAGE_CHSATTR				0x05
+#define STAGE_INSERT_MIXED_ATOMS		0x02
+#define STAGE_CONTINUE				0x03
+#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
 
+	char continue_file[128];		// moldyn save file to continue
+
 	u8 intalgo;				// integration algorithm
 	double timestep;			// timestep
 
@@ -117,6 +122,19 @@ typedef struct s_insert_atoms_params {
 	u8 attr;
 } t_insert_atoms_params;
 
+typedef struct s_insert_mixed_atoms_params {
+	int element1;
+	int element2;
+	int amount1;
+	int amount2;
+	u8 brand1;
+	u8 brand2;
+	u8 attr1;
+	u8 attr2;
+	double crmin;
+	double crmax;
+} t_insert_mixed_atoms_params;
+
 #define INS_TOTAL				0x01
 #define INS_REGION				0x02
 #define INS_POS					0x03
@@ -129,6 +147,7 @@ typedef struct s_anneal_params {
 	int runs;
 	int count;
 	double dt;
+	int interval;
 } t_anneal_params;
 
 typedef struct s_chaattr_params {
@@ -160,6 +179,18 @@ 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
  */