X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=mdrun.h;h=b1c2e0660c52b1ee4d5fb0c7df7b4df0e4100e55;hb=e8532955ada77f2fc4d330a063284b28b2be47f2;hp=20d68d7f5aae59cd3d44fbc3b99154267eec7056;hpb=3592f3b0cf641729566674a7cdfd8eff3f61f59a;p=physik%2Fposic.git

diff --git a/mdrun.h b/mdrun.h
index 20d68d7..b1c2e06 100644
--- a/mdrun.h
+++ b/mdrun.h
@@ -18,9 +18,6 @@
 /* main molecular dynamics api */
 #include "moldyn.h"
 
-/* elements */
-#include "pse.h"
-
 /* list api */
 #include "list/list.h"
 
@@ -44,21 +41,26 @@ typedef struct s_stage {
 	u8 executed;
 } t_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
 
 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
 
 	u8 potential;				// potential
-
 	double cutoff;				// cutoff radius
+	double nnd;				// next neighbour distance
+
 	t_3dvec dim;				// simulation volume
 	u8 pbcx;				// periodic boundary conditions
 	u8 pbcy;
@@ -101,6 +103,11 @@ typedef struct s_mdrun {
 #define SATTR_TRELAX				0x02
 #define SATTR_AVGRST				0x04
 
+typedef struct s_displace_atom_params {
+	int nr;
+	double dx,dy,dz;
+} t_displace_atom_params;
+
 typedef struct s_insert_atoms_params {
 	u8 type;
 	double x0,y0,z0,x1,y1,z1;
@@ -113,8 +120,21 @@ 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 cr;
+} t_insert_mixed_atoms_params;
+
 #define INS_TOTAL				0x01
 #define INS_REGION				0x02
+#define INS_POS					0x03
 
 typedef struct s_continue_params {
 	int runs;