glwin.h

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/* This file is part of the 'atomes' software
 
'atomes' is free software: you can redistribute it and/or modify it under the terms
of the GNU Affero General Public License as published by the Free Software Foundation,
either version 3 of the License, or (at your option) any later version.
 
'atomes' is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY;
without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
See the GNU General Public License for more details.
 
You should have received a copy of the GNU Affero General Public License along with 'atomes'.
If not, see <https://www.gnu.org/licenses/>
 
Copyright (C) 2022-2024 by CNRS and University of Strasbourg */
 
/*
* This header file: 'glwin.h'
*
* Contains:
 
 - Variable declarations related the OpenGL window
 - Data structure declarations related the OpenGL window
 
*/
 
#ifndef GLWIN_H_
#define GLWIN_H_
 
#include "ogl_shading.h"
 
#ifndef GL_COLOR_SUM_EXT
# define GL_COLOR_SUM_EXT 0x8458
#endif
 
#ifndef GL_LIGHT_MODEL_COLOR_CONTROL_EXT
# define GL_LIGHT_MODEL_COLOR_CONTROL_EXT 0x81F8
#endif
 
#ifndef GL_SEPARATE_SPECULAR_COLOR_EXT
# define GL_SEPARATE_SPECULAR_COLOR_EXT 0x81FA
#endif
 
#ifndef GL_TEXTURE_RECTANGLE_ARB
# define GL_TEXTURE_RECTANGLE_ARB 0x84F5
#endif
 
#define BOX 0
#define AXIS 1
 
#define OGL_RENDERS 3
#define OGL_BOX 8
#define OGL_AXIS 13
#define OGL_REPS 2
#define ATOM_MAPS 7
#define POLY_MAPS 7
#define OGL_COORDS 5
#define OGL_RINGS 12
#define NUM_COLORS 64
#define NINPUTS 6
#define NSELECTION 7
 
#define NGLOBAL_SHADERS 14
 
enum object_types
{
  FROM_DATA    = -8, 
  FROM_SPEC    = -7, 
  FROM_MOL     = -6, 
  FROM_FRAG    = -5, 
  FROM_COORD_P = -4, 
  FROM_COORD_T = -3, 
  FROM_LIBRARY = -2, 
  FROM_PROJECT = -1  
};
 
enum shaders {
  ATOMS =  0,  
  BONDS =  1,  
  SELEC =  2,  
  POLYS =  3,  
  MDBOX =  4,  
  MAXIS =  5,  
  ARROW =  6,  
  RINGS =  7,  
  PICKS =  8,  
  LABEL =  9,  
  MEASU = 10, 
  LIGHT = 11, 
  SLABS = 12, 
  VOLMS = 13  
};
 
#define FILLED_STYLES 4
#define OGL_STYLES 6
 
extern char * text_styles[OGL_STYLES];
extern char * text_filled[FILLED_STYLES];
 
typedef struct angle angle;
struct angle
{
  double angle;   
  gboolean pbc;   
};
 
typedef struct distance distance;
struct distance
{
  double length;  
  double x;       
  double y;       
  double z;       
  gboolean pbc;   
};
 
typedef struct atom_data atom_data;
struct atom_data
{
  gboolean show[2];
  gboolean label[2];
  gboolean pick[2];
  gboolean cloned;
  int style;
};
 
typedef struct spinner spinner;
struct spinner
{
  GtkWidget * win;
  GtkWidget * right;
  GtkWidget * left;
  GtkWidget * up;
  GtkWidget * down;
  GtkWidget * stop;
};
 
typedef struct sequencer sequencer;
struct sequencer
{
  GtkWidget * win;
  GtkWidget * first;
  GtkWidget * last;
  GtkWidget * prev;
  GtkWidget * next;
  GtkWidget * jump;
  GtkWidget * play;
  GtkWidget * stop;
  GtkWidget * loop;
  GtkWidget * fast;
  GtkWidget * slow;
};
 
typedef struct recorder recorder;
struct recorder
{
  GtkWidget * win;
  GtkWidget * rec;
  GtkWidget * stop;
};
 
typedef struct Light Light;
struct Light
{
  int type;           
  int fix;            
  int show;           
  vec3_t position;    
  vec3_t direction;   
  vec3_t intensity;   
  vec3_t attenuation; 
  vec3_t spot_data;   
};
 
typedef struct Material Material;
struct Material
{
  int predefine;       
  vec3_t albedo;       
  // 0 = lightning model
  // 2 = metallic
  // 3 = roughness
  // 4 = back lightning
  // 5 = gamma
  // 6 = opacity
  GLfloat param[6];    
};
 
typedef struct Fog Fog;
struct Fog
{
  int mode;         
  int based;        
  float density;    
  float depth[2];   
  vec3_t color;     
};
 
typedef struct screen_string screen_string;
struct screen_string
{
  int id;                         
  int type;                       
  char * word;                    
  ColRGBA col;                    
  float shift[4];                 
  int num_instances;              
  float * instances;              
  screen_string * prev;
  screen_string * last;
};
 
typedef struct atom_in_selection atom_in_selection;
struct atom_in_selection
{
  int id;
  int sp;
  atom_in_selection * prev;
  atom_in_selection * next;
};
 
typedef struct atom_selection atom_selection;
struct atom_selection
{
  int selected;
  int * selected_bonds;
  ColRGBA * bond_colors;
  int * selected_angles;
  ColRGBA * angle_colors;
  int * selected_dihedrals;
  ColRGBA * dihedral_colors;
  atom_in_selection * first;
  atom_in_selection * last;
};
 
typedef struct image image;
struct image
{
  ColRGBA backcolor;                            
  // Color maps for atoms [0] and polyhedra [1]
  int color_map[2];                             
  gboolean * show_atom[2];                      
  gboolean * show_label[2];                     
  gboolean * show_poly[9];                      
  gboolean * show_coord[10];                    
  // Atoms
  ColRGBA * at_color;                           
  double * sphererad;                           
  double * pointrad;                            
  double * atomicrad;                           
  // Bonds
  double ** bondrad;                            
  double ** linerad;                            
  double radall[2];                             
  // Clones
  gboolean draw_clones;                         
  gboolean cloned_poly;                         
  // Labels
  // 0 = atoms, 1 = clones, 2 = axis, 3 = measures, 4 = measure edition
  int labels_position[5];                       
  int labels_render[5];                         
  int labels_scale[5];                          
  gchar * labels_font[5];                       
  ColRGBA * labels_color[5];                    
  double labels_shift[5][3];                    
  struct screen_string * labels_list[5];        
  // 0 =Element name, 1 = Atomic symbol, 2 = Atomic symbol + ID number, 3 = ID number
  int labels_format[3];                         
  gboolean mtilt;                               
  int mpattern;                                 
  int mfactor;                                  
  double mwidth;                                
  int m_is_pressed;                             
  // Atom selection: 0 = normal mode, 1 = edition mode
  atom_selection * selected[2];          
  // Model box and partial axis data
  // BOX = 0, AXIS = 1
  int box_axis[2];                              
  double box_axis_rad[2];                       
  double box_axis_line[2];                      
  ColRGBA box_color;                            
  // Extra cell on a/b/c
  int extra_cell[3];                            
  double axis_length;                           
  int axispos;                                  
  GLdouble axis_pos[3];                         
  int axis_labels;                              
  gchar * axis_title[3];                        
  ColRGBA * axis_color;                         
 // Coordination(s)
  ColRGBA ** spcolor[10];                       
  GLdouble p_depth;                             
  GLdouble c_angle[2];                          
  GLdouble c_shift[2];                          
  GLdouble gnear;                               
  GLdouble gfar;                                
  GLdouble gleft;                               
  GLdouble gright;                              
  GLdouble gtop;                                
  GLdouble gbottom;                             
  GLdouble zoom;                                
  vec4_t rotation_quaternion;                   
  // Only for recording
  int ** i_rings[5];                            
  atom_data * at_data;                          
  // Volumes
  gboolean show_vol[FILLED_STYLES];             
  ColRGBA vol_col[FILLED_STYLES];               
  gboolean * fm_show_vol[2][FILLED_STYLES];     
  ColRGBA * fm_vol_col[2][FILLED_STYLES];       
  int rotation_mode;                            
  int style;                                    
  int filled_type;                              
  GLint quality;                                
  GLint render;                                 
  int lights;                                   
  int * light_loc;                              
  Light * l_ght;                                
  Material m_terial;                            
  Fog f_g;                                      
  int step;                                     
  int rep;                                      
  int id;                                       
};
 
typedef struct snapshot snapshot;
struct snapshot
{
  image * img;               
  snapshot * prev;
  snapshot * next;
};
 
typedef struct animation animation;
struct animation
{
  int frames;                
  snapshot * first;
  snapshot * last;
};
 
typedef struct colormap colormap;
struct colormap
{
  float ** data;              
  int points;                 
  ColRGBA ** colors;          
  float * positions;          
  float cmin;                 
  float cmax;                 
  ColRGBA * values;           
};
 
typedef struct atom_search atom_search;
struct atom_search
{
  int proj;                        
  int action;                      
  GtkWidget * atom_tree;
  GtkWidget * mode_box;
  GtkWidget * object_box;
  GtkWidget * filter_box;
  GtkWidget * atom_box;
  GtkWidget * id_box;
  GtkWidget * big_box;
  GtkTreeStore * atom_model;
  GtkListStore * obj_model;
  GtkTreePath * path;
  GtkWidget * info[2];
  GtkWidget * preview[2];
  // 0 = Unselected
  // 1 = Selected
  // 2 = All
  int status;                      
  // O = Normal
  // 1 = Random
  int mode;                        
  // 0 = Atoms
  // 1 = Groups
  int object;                      
  int filter;                      
  int spec;                        
  int search_digit;
  int spec_to_add;
  int num_to_add;
  int in_selection;
  GtkWidget * entry_a, * entry_b;
  GtkWidget * but_a, * but_b;
  GtkWidget * img_a, * img_b;
  // Passivating = for all atoms of that type but not as a group
  gboolean passivating;
  gboolean was_selected;
  gboolean recompute_bonding;
  int set_for_all;
  int int_b;
  int * lab;
  int * pick;
  int todo_size;
  int * todo;
  tint pointer[6];
};
 
typedef struct atomic_object atomic_object;
struct atomic_object
{
  int id;                       
  int origin;                   
  float dim;                    
  gchar * name;                 
  int type;                     
  int atoms;                    
  int species;                  
  int * old_z;                  
  struct atom * at_list;        
  int ifcl;                     
  int * bcid;                   
  double occ;                   
  double * baryc;               
  int bonds;                    
  int ** ibonds;                
  coord_info * coord;           
  atomic_object * prev;
  atomic_object * next;
};
 
typedef struct wyckoff_position wyckoff_position;
struct wyckoff_position
{
  int multi;           
  gchar * let;         
  gchar * site;        
  gchar *** pos;       
};
 
typedef struct spg_setting spg_setting;
struct spg_setting
{
  int origin;          
  gchar * name;        
  gchar * pos[3];      
  int nump;            
  gchar *** points;    
};
 
typedef struct space_group space_group;
struct space_group
{
  int id;                         
  gchar * name;                   
  gchar * hms;                    
  gchar * bravais;                
  gchar * setting;                
  int sid;                        
  int nums;                       
  spg_setting * settings;         
  int numw;                       
  wyckoff_position * wyckoff;     
  mat4_t coord_origin;            
  mat4_t wyck_origin;             
};
 
typedef struct box_info box_info;
struct box_info
{
  double param[2][3];     
  double vect[3][3];      
  double rvect[3][3];     
  mat4_t frac_to_cart;    
  mat4_t cart_to_frac;    
  double vol;             
  double dens;            
};
 
typedef struct cell_info cell_info;
struct cell_info
{
  box_info * box;         
  int cextra[3];          
  int pbc;                
  int frac;               
  int ltype;              
  double volume;          
  double density;         
  gboolean npt;           
  gboolean has_a_box;     
  gboolean crystal;       
  space_group * sp_group; 
};
 
typedef struct builder_edition builder_edition;
struct builder_edition
{
  GtkWidget * win;
  GtkWidget * bh_box;
  GtkWidget * bv_box[2];
  GtkWidget * cs_combo;
  GtkWidget * bl_box;
  GtkWidget * ltc_box;
  GtkWidget * ltc_cons;
  GtkWidget * bv_img;
  GtkWidget * bl_combo;
  GtkWidget * sg_box;
  GtkWidget * sg_combo;
  GtkWidget * sg_but;
  GtkWidget * so_box;
  GtkWidget * so_combo;
  GtkWidget * so_info;
  GtkWidget * la_combo;
  GtkWidget * lattice_grid;
  GtkWidget * lattice_box;
  GtkWidget * bentry[2][3];
  GtkWidget * ventry[3][3];
  GtkWidget * add_combo;
  GtkWidget * pbut;
  cell_info cell;
  int occupancy;
  gboolean overlapping;
  gboolean wrap;
  gboolean clones;
  int extrac[3];
  tint pointers[3][3];
};
 
typedef struct atom_edition atom_edition;
struct atom_edition
{
  GtkWidget * win;
  GtkWidget * vbox;
  GtkWidget * notebook;
  GtkWidget * atom_combo[5];
  GtkWidget * axis_combo[2];
  GtkWidget * axis_but[2];
  GtkWidget * edit_entry[6];
  GtkWidget * edit_scale[6];
  GtkWidget * at_expand[3];
  GtkWidget * edition_but[2];
  GtkTreePath ** replace_nodes[2];
  gboolean visible;
  int active;
  int axis[2];
  gboolean show_axis[2];
  gboolean rebuilt[2];
  gboolean old_axis;
  float new_param[3][2][6];
  float old_param[3][2][6];
  int repeat_move;
  float * msd;
  float * msd_all;
  // 0 = REPLACE
  // 1 = INSERT
  // 2 = CBUILD
  // 3 = PASSIVATE
  atomic_object * to_be_inserted[4];
  atomic_object * to_be_moved[2];
  int adv_bonding[2];
  coord_info * coord;
  int add_spec;
  double * new_z;
};
 
typedef struct cell_edition cell_edition;
struct cell_edition
{
  GtkWidget * win;
  GtkWidget * notebook;
  GtkWidget * put_in_box;
  GtkWidget * passivate;
  GtkWidget * superbut;
  GtkWidget * shift_box[2];
  GtkWidget * ax_cell[3];
  GtkWidget * edit_entry[21];
  GtkWidget * edit_scale[21];
  GtkWidget * density_box;
  GtkWidget * density;
  gboolean slab_show;
  gboolean slab_pbc;
  gboolean cut_this_slab;
  gboolean slab_passivate;
  int slab_type;
  int slab_act;
  int slab_out;
  double slab_vol;
  float slab_alpha;
  int slab_atoms;
  int * slab_lot;
  GtkWidget * slab_opts;
  GtkWidget * slab_hbox[3];
  GtkWidget * slab_param[3];
  GtkWidget * slab_box[6];
  GtkWidget * slab_info_box;
  GtkWidget * slab_info;
  gboolean homo_density;
  double cparam[21];
  double initbox[3];
  dint slab_pointer[5];
};
 
typedef struct opengl_edition opengl_edition;
struct opengl_edition
{
  GtkWidget * win;
  GtkWidget * templates;
  GtkWidget * param_mat;
  GtkWidget * m_entry[5];
  GtkWidget * m_scale[5];
  GtkWidget * lights;
  GtkWidget * lights_box;
 
  GtkWidget * basic[2];
  GtkWidget * base_ogl[2][5];
  GtkWidget * entogl[5][3];
 
  GtkWidget * advanced_light_box;
  GtkWidget * light_type;
  GtkWidget * light_type_box;
  GtkWidget * light_fix;
  GtkWidget * light_show;
  GtkWidget * light_b_entry[2];
  GtkWidget * light_entry[6];
  GtkWidget * light_b_coord[2];
 
  GtkWidget * dens_box;
  GtkWidget * depth_box;
  GtkWidget * fog_range[3];
  GtkWidget * param_fog;
 
  int proj;
  dint pointer[6];
  tint pos_pointer[5][3];
};
 
typedef struct coord_edition coord_edition;
struct coord_edition
{
  GtkWidget * win;
  GtkWidget * notebook;
  GtkTreeStore * rings_model[5];
  GtkTreeStore * chains_model;
  GtkListStore * frag_mol_model[2];
  int rst[5], rsz[5], ri[5];
  GtkWidget * rilab[5][3];
  int cst, csz, ch;
  GtkWidget * chlab[3];
};
 
typedef struct measures measures;
struct measures
{
  GtkWidget * win;
  GtkWidget * label;
  GtkWidget * selection_tree[3];
};
 
typedef struct volumes volumes;
struct volumes
{
  GtkWidget * win;
  // All model
  GtkWidget * compb[FILLED_STYLES];
  GtkWidget * hboxv[FILLED_STYLES];
  GtkWidget * hbvol[FILLED_STYLES];
  GtkWidget * lab_vol[FILLED_STYLES];
  double angp;
  // Fragments and molecules
  int sid[2];
  GtkWidget ** fm_compb[2][FILLED_STYLES];
  GtkWidget ** fm_hboxv[2][FILLED_STYLES];
  GtkWidget ** fm_hbvol[2][FILLED_STYLES];
  GtkWidget ** fm_lab_vol[2][FILLED_STYLES];
  GtkWidget * fm_vbox[2];
  GtkWidget * fm_vvbox[2];
  int ngeov[2];
  int * geov_id[2];
};
 
typedef struct model_edition model_edition;
struct model_edition
{
  GtkWidget * win;
  GtkWidget * notebook;
};
 
typedef struct glwin glwin;
struct glwin
{
  gboolean init;                                  
  int proj;                                       
  // The entire OpenGL window
  GtkWidget * win;
  // The menu bar
  GtkWidget * menu_box;
  GtkWidget * menu_bar;
#ifdef GTK3
  // OpenGL menus
  GtkWidget * ogl_styles[OGL_STYLES];
  GtkWidget * filled_styles[FILLED_STYLES];
  GtkWidget * color_styles[ATOM_MAPS+POLY_MAPS];
  GtkWidget * ogl_render[OGL_RENDERS];
  GtkWidget * ogl_rep[OGL_REPS];
  GtkWidget * ogl_quality;
  GtkWidget ** ogl_box_axis[2];
  GtkWidget * ogl_box[8];
  GtkWidget * ogl_mouse[3];
  GtkWidget * ogl_atoms[8];
  GtkWidget ** ogl_spec[2];
  GtkWidget ** ogl_lab[2];
  GtkWidget * ogl_bonds[14];
  GtkWidget * ogl_clones[6];
  GtkWidget * ogl_coord[OGL_COORDS];
  GtkWidget * ogl_rings[OGL_RINGS];
  GtkWidget * ogl_chains[2];
  GtkWidget ** ogl_geom[2][10];
  GtkWidget ** ogl_poly[2][9];
  GtkWidget ** oglmv[2][10];                 // Coordination sphere show/hide menus
  GtkWidget ** oglmc[2][9];                  // Coordination sphere color menus
  GtkWidget ** oglmpv[2][9];                 // Polyhedra view/hide menus
  GtkWidget * ogl_mode[2+2*NINPUTS];
  GtkWidget * ogl_smode[NSELECTION];
  GtkWidget * ogl_anim[2];
#endif
  GtkWidget * camera_widg[7];
  GtkWidget * rbuild[2];
  GtkWidget * cbuilder;
 
  // Matrices
  vec3_t model_position;
  vec4_t view_port;
  mat4_t projection_matrix;
  mat4_t model_matrix;
  mat4_t view_matrix;
  mat4_t un_view_matrix;
  mat4_t model_view_matrix;
  mat4_t view_model_matrix;
  mat4_t proj_model_matrix;
  mat4_t proj_model_view_matrix;
  mat4_t proj_view_matrix;
  mat4_t normal_matrix;
  mat4_t axis_proj_model_view_matrix;
  mat4_t label_projection_matrix;
 
  gboolean create_shaders[NGLOBAL_SHADERS];
  glsl_program *** ogl_glsl[NGLOBAL_SHADERS];
  int * n_shaders[NGLOBAL_SHADERS];
  opengl_edition * opengl_win;
  model_edition * model_win[2];
  builder_edition * builder_win;
 
  // OpenGL plot
  GtkWidget * plot;
#ifndef GTKGLAREA
  GLXContext glcontext;
#endif
  int pixels[2];
 
  int mouseX;
  int mouseY;
  int mouseButton;
  int mouseAction;
  int mouseStatus;
  int nth_copy;
  gboolean to_pick;
 
  // Action mode
  // 0 = analyze (normal), 1 = edit structure
  int mode;                                  
  // Selection mode
  int selection_mode;                        
  // For temporary backup purposes only:
  atom_selection * tmp_sel[2];
  int * stored_labels[2];
 
  int other_status;
  coord_edition * coord_win;
  int cmap[ATOM_MAPS];
  atom_edition * atom_win;
  double ** saved_coord[3];
  cell_edition * cell_win;
  // 0 = atoms
  // 1 = clones
  // 2 = MOVE
  // 3 = REPLACE
  // 4 = REMOVE
  // 5 = INSERT
  // 6 = RANMOVE
  // 7 = CBUILDER
  // 8 = PASSIVATE
  atom_search * search_widg[9];
  vec3_t baryc[3];
  vec3_t insert_coords;
  // 0 = Status
  // 1 = Translation / Rotation
  // 3 = x_t, y_t, z_t, x_r, y_r, z_r
  float edition_param[3][2][6]; // 0-2 translation, 3-5 rotation
 
  // Color pointers, these are used to deal with the
  // Callbacks for the OpenGL window menus, and are used
  // for atoms / box / axis ...
  tint * colorp[64];                        
  colormap * custom_map;                    
  int allbonds[2];                          
  int ** bonds;                             
  int **** bondid;                          
  // Clones
  vec3_t ** clones;                         
  gboolean prepare_motion;
  gboolean was_moved;
  // Rebuild trigger switch on edition
  // [0] = on move:
  //    [0] atom_win active: 0/1 to turn off/on
  //    [1] atom_win inactive: 0/1 to turn off/on
  // [1] = on copy:
  //    [0] atom_win active: 0/1 to turn off/on
  //    [1] atom_win inactive: 0/1 to turn off/on
  gboolean rebuild[2][2];                   
  gboolean bonding;
  gboolean adv_bonding[2];                   
  qint ** gcid[10];                          
  gboolean rings;
  int ring_max[5];                           
  int ** num_rings[5];                       
  int **** all_rings[5];                     
  gboolean *** show_rpoly[5];                
  gboolean chains;
  int chain_max;                             
  int ** num_chains;                         
  int **** all_chains;                       
  // Volumes data
  gboolean volumes;
  double * atoms_volume[FILLED_STYLES];
  double * atoms_ppvolume[FILLED_STYLES];
  // [9] : a,b,c,alpha,beta,gama,p.x,p.y,p.z
  double ** volume_box[FILLED_STYLES];
  gboolean comp_vol[FILLED_STYLES];
  double ** frag_mol_volume[2][FILLED_STYLES];
  double ** frag_mol_ppvolume[2][FILLED_STYLES];
  double *** frag_box[FILLED_STYLES];
  gboolean ** fm_comp_vol[2][FILLED_STYLES];
 
  int labelled;
  int picked;
 
  // Color picking
  int to_be_picked;                          
  int atoms_to_be_picked;                    
  int clones_to_be_picked;                   
  int bonds_to_be_picked;                    
  int * color_to_pick;                       
  // Spinner, player
  sequencer * player;
  gboolean play;
  gboolean stop;
  gboolean loop;
  int speed;
  spinner * spiner;
  gboolean spin[4];
  int spin_speed[4];
  recorder * rec;
  gboolean record;
 
  int frames;
  animation * anim;
 
  double cshift[3];
  gboolean wrapped;
 
  measures * measure_win;
  volumes * volume_win;
 
  float zoom_factor;
  GLdouble p_moy;
  gboolean fullscreen;
 
  int action_id;
  GSimpleActionGroup * action_group;
  GtkWidget * shortcuts;
};
 
#endif