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AtomRep Class Reference

Parse and maintain the data for how a molecule should be represented. More...

#include <AtomRep.h>

List of all members.

Public Types
enum	RepMethod {   LINES, BONDS, DYNAMICBONDS, HBONDS,   POINTS, VDW, CPK, LICORICE,   TRACE, TUBE, RIBBONS, NEWRIBBONS,   STRUCTURE, NEWCARTOON, MSMS, SURF,   VOLSLICE, ISOSURFACE, FIELDLINES, ORBITAL,   BEADS, DOTTED, SOLVENT, TOTAL }
enum	RepDataNames {   SPHERERAD, BONDRAD, SPHERERES, BONDRES,   LINETHICKNESS, ISOSTEPSIZE, ISOLINETHICKNESS, WAVEFNCTYPE,   WAVEFNCSPIN, WAVEFNCEXCITATION, GRIDSPACING, FIELDLINESTYLE,   FIELDLINEDELTA, FIELDLINESEEDUSEGRID }
Public Methods
	AtomRep (void)
	AtomRep (AtomRep &ar)
	~AtomRep (void)
AtomRep &	operator= (const AtomRep &)
	equal operator, to change the current settings. More...
int	change (const char *newcmd)
	provide new settings. More...
int	method (void)
	return representation method. More...
bool	is_volumetric (void)
	return representation method. More...
bool	is_orbital (void)
float	get_data (int n)
	return value of Nth data item. More...
Public Attributes
char	cmdStr [MAX_ATOMREP_CMD+1]
	initial string with representation command. More...

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Detailed Description

Parse and maintain the data for how a molecule should be represented.

Definition at line 31 of file AtomRep.h.

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Member Enumeration Documentation

enum AtomRep::RepDataNames

Enumeration values: SPHERERAD  BONDRAD  SPHERERES  BONDRES  LINETHICKNESS  ISOSTEPSIZE  ISOLINETHICKNESS  WAVEFNCTYPE  WAVEFNCSPIN  WAVEFNCEXCITATION  GRIDSPACING  FIELDLINESTYLE  FIELDLINEDELTA  FIELDLINESEEDUSEGRID  Definition at line 68 of file AtomRep.h.

enum AtomRep::RepMethod

Enumeration values: LINES  BONDS  DYNAMICBONDS  HBONDS  POINTS  VDW  CPK  LICORICE  TRACE  TUBE  RIBBONS  NEWRIBBONS  STRUCTURE  NEWCARTOON  MSMS  SURF  VOLSLICE  ISOSURFACE  FIELDLINES  ORBITAL  BEADS  DOTTED  SOLVENT  TOTAL  Definition at line 36 of file AtomRep.h.

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Constructor & Destructor Documentation

AtomRep::AtomRep (  void    )

Definition at line 413 of file AtomRep.C. References cmdStr, DEFAULT_ATOMREP, AtomRepDataInfo::defValue, AtomRepDataInfo::index, MAX_ATOMREP_DATA, AtomRepParamStruct::numdata, AtomRepParamStruct::repdata, and TOTAL.

AtomRep::AtomRep (  AtomRep &    ar )  [inline]

Definition at line 84 of file AtomRep.h.

AtomRep::~AtomRep (  void    )

Definition at line 429 of file AtomRep.C.

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Member Function Documentation

int AtomRep::change (  const char *    newcmd )  [inline]

provide new settings. Definition at line 91 of file AtomRep.h. Referenced by MoleculeList::change_repmethod, MoleculeList::set_default_representation, and MoleculeList::set_representation.

float AtomRep::get_data (  int    n )  [inline]

return value of Nth data item. Definition at line 114 of file AtomRep.h. References n. Referenced by GraphicsFltkRepFieldLines::set_values, GraphicsFltkRepOrbital::set_values, GraphicsFltkRepVolumeSlice::set_values, GraphicsFltkRepIsosurface::set_values, GraphicsFltkRepSurf::set_values, GraphicsFltkRepQuickSurf::set_values, GraphicsFltkRepHBonds::set_values, GraphicsFltkRepNanoShaper::set_values, GraphicsFltkRepMSMS::set_values, GraphicsFltkRepSolvent::set_values, GraphicsFltkRepNewCartoon::set_values, GraphicsFltkRepNewRibbons::set_values, GraphicsFltkRepRibbons::set_values, GraphicsFltkRepLicorice::set_values, GraphicsFltkRepVDW::set_values, GraphicsFltkRepPoints::set_values, GraphicsFltkRepCPK::set_values, GraphicsFltkRepDynamicBonds::set_values, GraphicsFltkRepBonds::set_values, and GraphicsFltkRepLines::set_values.

bool AtomRep::is_orbital (  void    )  [inline]

Definition at line 107 of file AtomRep.h. References ORBITAL.

bool AtomRep::is_volumetric (  void    )  [inline]

return representation method. Definition at line 101 of file AtomRep.h. References FIELDLINES, ISOSURFACE, and VOLSLICE. Referenced by add_rep_to_browser, and GraphicsFltkMenu::update_rep.

int AtomRep::method (  void    )  [inline]

return representation method. Definition at line 98 of file AtomRep.h. Referenced by DrawMolItem::change_rep, DrawMolItem::prepare, and GraphicsFltkMenu::update_rep.

AtomRep & AtomRep::operator= (  const AtomRep &    )

equal operator, to change the current settings. Definition at line 504 of file AtomRep.C. References cmdStr, MAX_ATOMREP_DATA, repDataStorage, repMethod, and TOTAL.

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Member Data Documentation

char AtomRep::cmdStr[MAX_ATOMREP_CMD + 1]

initial string with representation command. Definition at line 71 of file AtomRep.h. Referenced by add_rep_to_browser, AtomRep, molinfo_get, VMDApp::molrep_get_style, operator=, and MoleculeList::representation.

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The documentation for this class was generated from the following files:

• AtomRep.h
• AtomRep.C

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