AvogadroLibs  1.93.0
Public Member Functions | Static Public Member Functions | List of all members
OBForceFieldDialog Class Reference

The OBForceFieldDialog class is used to prompt the user for parameters to be used in an OpenBabel force field optimization.

#include <obforcefielddialog.h>

Inheritance diagram for OBForceFieldDialog:

Public Member Functions

 OBForceFieldDialog (const QStringList &forceFields, QWidget *parent_=0)
 
QStringList options () const
 
void setOptions (const QStringList &opts)
 
QString recommendedForceField () const
 
void setRecommendedForceField (const QString &rff)
 

Static Public Member Functions

static QStringList prompt (QWidget *parent_, const QStringList &forceFields, const QStringList &startingOptions, const QString &recommendedForceField_=QString())
 

Constructor & Destructor Documentation

◆ OBForceFieldDialog()

OBForceFieldDialog ( const QStringList &  forceFields,
QWidget *  parent_ = 0 
)
explicit

Construct a new dialog using the forcefields in forceFields.

Member Function Documentation

◆ prompt()

static QStringList prompt ( QWidget *  parent_,
const QStringList &  forceFields,
const QStringList &  startingOptions,
const QString &  recommendedForceField_ = QString() 
)
static

Construct a new dialog using the forcefields in forceFields and initialize the options to those in startingOptions (see setOptions). If the user chooses the recommended force field, recommendedForceField_ will be set. This is useful for preferring a specific force field for a particular molecule. When the user closes the dialog, the options they selected are returned. If the user cancels the dialog, an empty list is returned.

◆ options()

QStringList options ( ) const
 Get/set the options displayed in the dialog. The option format is a list of
 strings that may be used directly as arguments in a call to
 QProcess::start, with the exception of the `-i<input format>`,
 `-o<output format>` and `--minimize` options, which are not used by this
 class. See `obabel -L minimize` for a complete listing of available
 options.

 Each option (and argument, if applicable) must be a separate string in the
 list. For instance, to refer to the options in the call:
obabel -icml -ocml --minimize --log --crit 1e-05 --ff Ghemical --sd"
 The option list should contain, in order:
 - `--crit`
 - `1e-05`
 - `--ff`
 - `Ghemical`
 - `--sd`

 @note The `--log` option is always added in the list returned by
 options, and is ignored by the setOptions method.

 @{

◆ recommendedForceField()

QString recommendedForceField ( ) const

Get/set the recommended forcefield for the current molecule. If an empty string, the user will not be shown an option to use the recommended forcefield. If the string is non-empty (and in the forceFields list passed in the constructor), the user will have the option of setting the forcefield to this value.

◆ setRecommendedForceField()

void setRecommendedForceField ( const QString &  rff)

Get/set the recommended forcefield for the current molecule. If an empty string, the user will not be shown an option to use the recommended forcefield. If the string is non-empty (and in the forceFields list passed in the constructor), the user will have the option of setting the forcefield to this value.


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