Merge branch 'leadoff'

[physik/posic.git] / mdrun.h

diff --git a/mdrun.h b/mdrun.h
index 102d00e..b8ed70c 100644 (file)
--- 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
  */