X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.h;fp=mdrun.h;h=be8e2a40df51db55552df1366182de9d6eae38b1;hb=d7f67c88195ab155f2737e57cc5e81973d3feb0c;hp=ed9d88e0ac410057ec87ad8b28a3774a8d6b4dbc;hpb=61d24d027511c3e96b2f94558dc1b31c72725767;p=physik%2Fposic.git

diff --git a/mdrun.h b/mdrun.h
index ed9d88e..be8e2a4 100644
--- a/mdrun.h
+++ b/mdrun.h
@@ -31,25 +31,35 @@
 #endif
 
 /*
- * datatypes
+ * datatypes & definitions
  */
 
 typedef struct s_stage {
 	u8 type;
-	u8 attr;
-	int runs;
+	void *params;
+	u8 executed;
 } t_stage;
 
+#define STAGE_INSERT_ATOMS			0x01
+#define STAGE_CONTINUE				0x02
+#define STAGE_ANNEAL				0x03
+#define STAGE_CHAATTR				0x04
+#define STAGE_CHSATTR				0x05
+
 typedef struct s_mdrun {
 	char cfile[128];			// config file
+
 	u8 intalgo;				// integration algorithm
 	double timestep;			// timestep
+
 	u8 potential;				// potential
+
 	double cutoff;				// cutoff radius
 	t_3dvec dim;				// simulation volume
 	u8 pbcx;				// periodic boundary conditions
 	u8 pbcy;
 	u8 pbcz;
+
 	int element1;				// element 1
 	double m1;
 	int element2;				// element 2
@@ -58,13 +68,19 @@ typedef struct s_mdrun {
 	int lx;					// amount of lc units
 	int ly;
 	int lz;
-	u8 aattrib;				// atom attributes
 	u8 lattice;				// type of lattice
+
+	u8 sattr;				// system attributes
 	double temperature;			// temperature
 	double pressure;			// pressure
 	double p_tau;				// pressure tau
 	double t_tau;				// temperature tau
+	double dp;				// delta p fpr pctrl
+	double dt;				// delta t for tctrl
+	int relax_steps;			// amount of relaxation steps
+
 	int prerun;				// amount of loops in first run
+
 	int elog;				// logging
 	int tlog;
 	int plog;
@@ -74,9 +90,65 @@ typedef struct s_mdrun {
 	u8 vis;
 	int avgskip;				// average skip
 	char sdir[128];				// save root
-	t_list stage;				// list of stages
+
+	t_list *stage;				// stages
+	int s_cnt;				// stage counter
 } t_mdrun;
 
+#define SATTR_PRELAX				0x01
+#define SATTR_TRELAX				0x02
+#define SATTR_AVGRST				0x04
+
+typedef struct s_insert_atoms_params {
+	u8 type;
+	double x0,y0,z0,x1,y1,z1;
+	double cr;
+	int ins_steps;
+	int cnt_steps;
+	int ins_atoms;
+	int element;
+	u8 brand;
+	u8 aattr;
+} t_insert_atoms_params;
+
+#define INS_TOTAL				0x01
+#define INS_REGION				0x02
+
+typedef struct s_continue_params {
+	int runs;
+} t_continue_params;
+
+typedef struct s_anneal_params {
+	int runs;
+	int count;
+	double dt;
+} t_anneal_params;
+
+typedef struct s_chaattr_params {
+	u8 type;
+	double x0,y0,z0;
+	double x1,y1,z1;
+	int element;
+	u8 attr;
+} t_chaattr_params;
+
+#define CHAATTR_TOTALV				0x01
+#define CHAATTR_REGION				0x02
+#define CHAATTR_ELEMENT				0x04
+
+typedef struct s_chsattr_params {
+	u8 type;
+	double tau;
+	u8 ctrl;
+	double delta;
+} t_chsattr_params;
+
+#define CHSATTR_PCTRL				0x01
+#define CHSATTR_TCTRL				0x02
+#define CHSATTR_PRELAX				0x04
+#define CHSATTR_TRELAX				0x08
+#define CHSATTR_AVGRST				0x10
+
 /*
  * function prototypes
  */