displace stage type added

[physik/posic.git] / mdrun.h

diff --git a/mdrun.h b/mdrun.h
index 20d68d7..3b24946 100644 (file)
--- 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
@@ -57,8 +55,9 @@ typedef struct s_mdrun {
        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 +100,11 @@ 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;
@@ -115,6 +119,7 @@ typedef struct s_insert_atoms_params {
 
 #define INS_TOTAL                              0x01
 #define INS_REGION                             0x02
+#define INS_POS                                        0x03
 
 typedef struct s_continue_params {
        int runs;