The Gnome Chemistry Utils 0.13.3
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#include <gcr/document.h>
Public Member Functions | |
Document (gcu::Application *App) | |
virtual | ~Document () |
void | ParseXMLTree (xmlNode *xml) |
void | Update () |
View * | GetView () |
void | Draw (gcu::Matrix const &m) const |
virtual View * | CreateNewView () |
virtual Atom * | CreateNewAtom () |
virtual Line * | CreateNewLine () |
virtual Cleavage * | CreateNewCleavage () |
xmlDocPtr | BuildXMLTree () const |
virtual const char * | GetProgramId () const |
bool | SetProperty (unsigned property, char const *value) |
std::string | GetProperty (unsigned property) const |
bool | Loaded () throw (gcu::LoaderError) |
void | AddChild (Object *object) |
gcu::SpaceGroup const * | FindSpaceGroup () |
void | Reinit () |
std::string | GetNameCommon (void) const |
std::string | GetNameSystematic (void) const |
std::string | GetNameMineral (void) const |
std::string | GetNameStructure (void) const |
void | SetSpaceGroup (gcu::SpaceGroup const *val) |
gcu::SpaceGroup const * | GetSpaceGroup (void) const |
gcu::SpaceGroup const *& | GetRefSpaceGroup (void) |
void | SetAutoSpaceGroup (bool val) |
bool | GetAutoSpaceGroup (void) const |
bool & | GetRefAutoSpaceGroup (void) |
Protected Member Functions | |
void | Init () |
virtual bool | LoadNewView (xmlNodePtr node) |
Protected Attributes | |
Lattice | m_lattice |
gdouble | m_a |
gdouble | m_b |
gdouble | m_c |
gdouble | m_alpha |
gdouble | m_beta |
gdouble | m_gamma |
gdouble | m_xmin |
gdouble | m_ymin |
gdouble | m_zmin |
gdouble | m_xmax |
gdouble | m_ymax |
gdouble | m_zmax |
AtomList | AtomDef |
AtomList | Atoms |
LineList | LineDef |
LineList | Lines |
CleavageList | Cleavages |
std::list< View * > | m_Views |
The document containing the crystal structure.
Definition at line 88 of file gcr/document.h.
gcr::Document::Document | ( | gcu::Application * | App | ) |
The constructor of Document
Reimplemented from gcu::Document.
virtual gcr::Document::~Document | ( | ) | [virtual] |
The destructor of Document
Reimplemented from gcu::Document.
void gcr::Document::AddChild | ( | Object * | object | ) |
object | the Object instance to add as a child. |
xmlDocPtr gcr::Document::BuildXMLTree | ( | ) | const |
Builds the xmlDoc corresponding to the crystal structure.
virtual Atom* gcr::Document::CreateNewAtom | ( | ) | [virtual] |
virtual Cleavage* gcr::Document::CreateNewCleavage | ( | ) | [virtual] |
virtual Line* gcr::Document::CreateNewLine | ( | ) | [virtual] |
virtual View* gcr::Document::CreateNewView | ( | ) | [virtual] |
void gcr::Document::Draw | ( | gcu::Matrix const & | m | ) | const [virtual] |
m | the Matrix giving the current model orientation |
Displays the molecule using OpenGL.
Implements gcu::GLDocument.
gcu::SpaceGroup const* gcr::Document::FindSpaceGroup | ( | ) |
Attempts to infer the symmetry space group for the crystal.
gcr::Document::GetAutoSpaceGroup | ( | void | ) | const [inline] |
Definition at line 343 of file gcr/document.h.
gcr::Document::GetNameCommon | ( | void | ) | const [inline] |
Definition at line 307 of file gcr/document.h.
gcr::Document::GetNameMineral | ( | void | ) | const [inline] |
Definition at line 315 of file gcr/document.h.
gcr::Document::GetNameStructure | ( | void | ) | const [inline] |
Definition at line 319 of file gcr/document.h.
gcr::Document::GetNameSystematic | ( | void | ) | const [inline] |
Definition at line 311 of file gcr/document.h.
virtual const char* gcr::Document::GetProgramId | ( | ) | const [virtual] |
std::string gcr::Document::GetProperty | ( | unsigned | property | ) | const [virtual] |
property | the property id as defined in objprops.h |
Used when saving to get properties from the document.
Reimplemented from gcu::Object.
gcr::Document::GetRefAutoSpaceGroup | ( | void | ) | [inline] |
Definition at line 343 of file gcr/document.h.
gcr::Document::GetRefSpaceGroup | ( | void | ) | [inline] |
Definition at line 330 of file gcr/document.h.
gcr::Document::GetSpaceGroup | ( | void | ) | const [inline] |
Definition at line 330 of file gcr/document.h.
View* gcr::Document::GetView | ( | ) |
Reimplemented from gcu::GLDocument.
void gcr::Document::Init | ( | ) | [protected] |
Initialize a new Document instance.
bool gcr::Document::Loaded | ( | ) | throw (gcu::LoaderError) [virtual] |
Called by the application when the document has been loaded to update the title and add some lines.
Reimplemented from gcu::Document.
virtual bool gcr::Document::LoadNewView | ( | xmlNodePtr | node | ) | [protected, virtual] |
node,: | the xmlNode containing the serialized view. |
Loads a view from a XML document. This methd must be overrided by applications supporting multiple views.
void gcr::Document::ParseXMLTree | ( | xmlNode * | xml | ) |
xml,: | a pointer to the root xmlNode of the xmlDoc containing the definition of the crystal. |
Analyses the contents of the XML document and builds the cryatl structure from the data. Typical usage is:
void gcr::Document::Reinit | ( | ) |
Reinitialize a Document instance. Used when loading a file in an already existing document.
gcr::Document::SetAutoSpaceGroup | ( | bool | auto | ) | [inline] |
auto | wheteher the lattice SpaceGroup should be automatically searched for. |
If true, after each change, the framework will reevaluate the space group according to the Bravais lattice and the defines atoms.
Definition at line 343 of file gcr/document.h.
bool gcr::Document::SetProperty | ( | unsigned | property, |
char const * | value | ||
) | [virtual] |
property | the property id as defined in objprops.h |
value | the property value as a string |
Used when loading to set properties to the document
Reimplemented from gcu::Object.
gcr::Document::SetSpaceGroup | ( | gcu::SpaceGroup const * | val | ) | [inline] |
group | a SpaceGroup. Associates a the space group with the lattice. |
Definition at line 330 of file gcr/document.h.
void gcr::Document::Update | ( | ) |
This method must be called when a new document is loaded or when the definition of the crystal is changed. It recalculates everything and updates all the views.
AtomList gcr::Document::AtomDef [protected] |
List of the atoms in the definition of the crystal
Definition at line 282 of file gcr/document.h.
AtomList gcr::Document::Atoms [protected] |
List of the atoms displayed.
Definition at line 286 of file gcr/document.h.
CleavageList gcr::Document::Cleavages [protected] |
List of the cleavages defined.
Definition at line 298 of file gcr/document.h.
LineList gcr::Document::LineDef [protected] |
List of the lines in the definition of the crystal
Definition at line 290 of file gcr/document.h.
LineList gcr::Document::Lines [protected] |
List of the lines displayed.
Definition at line 294 of file gcr/document.h.
gdouble gcr::Document::m_a [protected] |
The a parameter of the unit cell.
Definition at line 234 of file gcr/document.h.
gdouble gcr::Document::m_alpha [protected] |
The alpha angle of the unit cell.
Definition at line 246 of file gcr/document.h.
gdouble gcr::Document::m_b [protected] |
The b parameter of the unit cell.
Definition at line 238 of file gcr/document.h.
gdouble gcr::Document::m_beta [protected] |
The beta angle of the unit cell.
Definition at line 250 of file gcr/document.h.
gdouble gcr::Document::m_c [protected] |
The c parameter of the unit cell.
Definition at line 242 of file gcr/document.h.
gdouble gcr::Document::m_gamma [protected] |
The gamma angle of the unit cell.
Definition at line 254 of file gcr/document.h.
Lattice gcr::Document::m_lattice [protected] |
The Bravais lattice of the crystal.
Definition at line 230 of file gcr/document.h.
std::list<View *> gcr::Document::m_Views [protected] |
List of the views of the document.
Definition at line 302 of file gcr/document.h.
gdouble gcr::Document::m_xmax [protected] |
The maximum x coordinate in the representation of the crystal structure.
Definition at line 270 of file gcr/document.h.
gdouble gcr::Document::m_xmin [protected] |
The minimum x coordinate in the representation of the crystal structure.
Definition at line 258 of file gcr/document.h.
gdouble gcr::Document::m_ymax [protected] |
The maximum y coordinate in the representation of the crystal structure.
Definition at line 274 of file gcr/document.h.
gdouble gcr::Document::m_ymin [protected] |
The minimum y coordinate in the representation of the crystal structure.
Definition at line 262 of file gcr/document.h.
gdouble gcr::Document::m_zmax [protected] |
The maximum z coordinate in the representation of the crystal structure.
Definition at line 278 of file gcr/document.h.
gdouble gcr::Document::m_zmin [protected] |
The minimum z coordinate in the representation of the crystal structure.
Definition at line 266 of file gcr/document.h.