AvogadroLibs
1.90.0
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The OBForceFieldDialog class is used to prompt the user for parameters to be used in an OpenBabel force field optimization.
#include <obforcefielddialog.h>
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()) |
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explicit |
Construct a new dialog using the forcefields in forceFields.
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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.
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:
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.
void setOptions | ( | const QStringList & | opts | ) |
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:
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.
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.
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.