X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=mdrun.h;h=b8ed70c0ace245d381cc823b05f066905893b08f;hp=fad1f62952d8a188327e7a6869eb19a82dc5add2;hb=HEAD;hpb=dfb47bde6bf974d1b231048ec8bcda712404ccc1

diff --git a/mdrun.h b/mdrun.h
index fad1f62..b8ed70c 100644
--- a/mdrun.h
+++ b/mdrun.h
@@ -52,6 +52,9 @@ typedef struct s_stage {
 #define STAGE_SET_TIMESTEP			0x08
 #define STAGE_FILL				0x09
 #define STAGE_THERMAL_INIT			0x10
+#define STAGE_DEL_ATOMS				0x11
+#define STAGE_MODIFY_ATOMS			0x12
+#define STAGE_CRT				0x13
 
 typedef struct s_mdrun {
 	char cfile[128];			// config file
@@ -108,6 +111,17 @@ typedef struct s_displace_atom_params {
 	double dx,dy,dz;
 } t_displace_atom_params;
 
+typedef struct s_del_atoms_params {
+	double r;
+	t_3dvec o;
+} t_del_atoms_params;
+
+typedef struct s_modify_aoms_params {
+	u8 type;
+	int tag;
+	t_3dvec ekin;
+} t_modify_atoms_params;
+
 typedef struct s_insert_atoms_params {
 	u8 type;
 	double x0,y0,z0,x1,y1,z1;
@@ -134,8 +148,10 @@ typedef struct s_insert_mixed_atoms_params {
 } t_insert_mixed_atoms_params;
 
 #define INS_TOTAL				0x01
-#define INS_REGION				0x02
-#define INS_POS					0x03
+#define INS_RECT				0x02
+#define INS_SPHERE				0x03
+#define INS_POS					0x04
+#define INS_RELPOS				0x05
 
 typedef struct s_continue_params {
 	int runs;
@@ -159,6 +175,7 @@ typedef struct s_chaattr_params {
 #define CHAATTR_TOTALV				0x01
 #define CHAATTR_REGION				0x02
 #define CHAATTR_ELEMENT				0x04
+#define CHAATTR_NUMBER				0x08
 
 typedef struct s_chsattr_params {
 	u8 type;
@@ -199,8 +216,27 @@ typedef struct s_fill_params {
 	u8 fill_brand;
 	t_part_params p_params;
 	t_defect_params d_params;
+	t_offset_params o_params;
 } t_fill_params;
 
+typedef struct s_crt_params {
+	u8 type;
+	char file[128];
+	t_3dvec *r_fin;
+	u8 *constraints;
+	int steps;
+	int count;
+} t_crt_params;
+
+/*
+ * extern variables
+ */
+
+// constraint relaxation technique
+extern u8 crtt;
+extern u8 *constraints;
+extern double *trafo_angle;
+
 /*
  * function prototypes
  */