Merge branch 'leadoff'

[physik/posic.git] / mdrun.h

diff --git a/mdrun.h b/mdrun.h
index be8e2a4..b8ed70c 100644 (file)
--- a/mdrun.h
+++ b/mdrun.h
@@ -11,6 +11,7 @@
 #include <sys/types.h>
 #include <sys/stat.h>
 #include <fcntl.h>
+#include <unistd.h>
 
 #include <math.h>
 
@@ -40,43 +41,49 @@ 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
+#define STAGE_SET_TEMP                         0x07
+#define STAGE_SET_TIMESTEP                     0x08
+#define STAGE_FILL                             0x09
+#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
 
+       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;
        u8 pbcz;
 
        int element1;                           // element 1
-       double m1;
        int element2;                           // element 2
-       double m2;
+
        double lc;                              // lattice constant
-       int lx;                                 // amount of lc units
-       int ly;
-       int lz;
        u8 lattice;                             // type of lattice
 
        u8 sattr;                               // system attributes
        double temperature;                     // temperature
        double pressure;                        // pressure
-       double p_tau;                           // pressure tau
-       double t_tau;                           // temperature tau
-       double dp;                              // delta p fpr pctrl
-       double dt;                              // delta t for tctrl
+       double dp;
+       double dt;
        int relax_steps;                        // amount of relaxation steps
 
        int prerun;                             // amount of loops in first run
@@ -91,7 +98,7 @@ typedef struct s_mdrun {
        int avgskip;                            // average skip
        char sdir[128];                         // save root
 
-       t_list *stage;                          // stages
+       t_list stage;                           // stages
        int s_cnt;                              // stage counter
 } t_mdrun;
 
@@ -99,6 +106,22 @@ 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_del_atoms_params {
+       double r;
+       t_3dvec o;
+} t_del_atoms_params;
+
+typedef struct s_modify_aoms_params {
+       u8 type;
+       int tag;
+       t_3dvec ekin;
+} t_modify_atoms_params;
+
 typedef struct s_insert_atoms_params {
        u8 type;
        double x0,y0,z0,x1,y1,z1;
@@ -108,11 +131,27 @@ typedef struct s_insert_atoms_params {
        int ins_atoms;
        int element;
        u8 brand;
-       u8 aattr;
+       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 crmin;
+       double crmax;
+} t_insert_mixed_atoms_params;
+
 #define INS_TOTAL                              0x01
-#define INS_REGION                             0x02
+#define INS_RECT                               0x02
+#define INS_SPHERE                             0x03
+#define INS_POS                                        0x04
+#define INS_RELPOS                             0x05
 
 typedef struct s_continue_params {
        int runs;
@@ -122,6 +161,7 @@ typedef struct s_anneal_params {
        int runs;
        int count;
        double dt;
+       int interval;
 } t_anneal_params;
 
 typedef struct s_chaattr_params {
@@ -135,12 +175,16 @@ 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;
-       double tau;
-       u8 ctrl;
-       double delta;
+       double ttau;
+       double ptau;
+       double dt;
+       double dp;
+       int rsteps;
+       u8 avgrst;
 } t_chsattr_params;
 
 #define CHSATTR_PCTRL                          0x01
@@ -148,10 +192,53 @@ typedef struct s_chsattr_params {
 #define CHSATTR_PRELAX                         0x04
 #define CHSATTR_TRELAX                         0x08
 #define CHSATTR_AVGRST                         0x10
+#define CHSATTR_RSTEPS                         0x20
+
+typedef struct s_set_temp_params {
+       u8 type;
+       double val;
+} t_set_temp_params;
+
+#define SET_TEMP_CURRENT                       0x01
+#define SET_TEMP_VALUE                         0x02
+
+typedef struct s_set_timestep_params {
+       double tau;
+} t_set_timestep_params;
+
+typedef struct s_fill_params {
+       double lc;                              // lattice constant
+       int lx;                                 // amount of lc units
+       int ly;
+       int lz;
+       u8 lattice;
+       int fill_element;
+       u8 fill_brand;
+       t_part_params p_params;
+       t_defect_params d_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;
 
 /*
- * function prototypes
+ * extern variables
  */
 
+// constraint relaxation technique
+extern u8 crtt;
+extern u8 *constraints;
+extern double *trafo_angle;
+
+/*
+ * function prototypes
+ */
 
 #endif