X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.h;h=d065d5767faa6e9517a25146e7ba1d77bdd1a214;hb=3b28604c5a5c39b3041771891e4eed1999043341;hp=fa169067643a6ca2b61926694545678f78838384;hpb=d1ceb8d3fc8e7a2e067f7576b3e787928d556277;p=physik%2Fposic.git

diff --git a/mdrun.h b/mdrun.h
index fa16906..d065d57 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"
 
@@ -44,6 +41,7 @@ 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
@@ -53,6 +51,8 @@ typedef struct s_stage {
 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
 
@@ -102,6 +102,11 @@ 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;