X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=mdrun.h;h=b8ed70c0ace245d381cc823b05f066905893b08f;hp=102d00e73c4e3e51b433deddc39d1e464ee21826;hb=HEAD;hpb=03dbca0a50d2f2e929c1feac3b145abf5575490b

diff --git a/mdrun.h b/mdrun.h
index 102d00e..b8ed70c 100644
--- a/mdrun.h
+++ b/mdrun.h
@@ -54,6 +54,7 @@ typedef struct s_stage {
 #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
@@ -150,6 +151,7 @@ typedef struct s_insert_mixed_atoms_params {
 #define INS_RECT				0x02
 #define INS_SPHERE				0x03
 #define INS_POS					0x04
+#define INS_RELPOS				0x05
 
 typedef struct s_continue_params {
 	int runs;
@@ -173,6 +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;
@@ -216,6 +219,24 @@ typedef struct s_fill_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
  */