Package Pmv :: Module amberCommands :: Class MinimizeAmber94

Class MinimizeAmber94

ViewerFramework.VFCommand.Command --+    
                                    |    
                  mvCommand.MVCommand --+
                                        |
                                       MinimizeAmber94


    This class allows you to select an Amber94 instance from Amber94Config
whose keys are ids specified in setup_Amber94 for the Amber94 instances.
You can also set minimization options, freeze atoms, specify constrained 
atoms and anchor atoms and set maxIter, drms and dfpred. The minimization 
can be run repeatedly.
    
Package : Pmv
    
Module  : amberCommands
    
Class   : MinimizeAmber94
    
Command : minimizeAmber94
    
Synopsis:

    return_code<-minimize_amber94(key, **kw)
    
Arguments:

    key --- key into Amber94Config dictionary

Instance Methods

[hide private]

onAddCmdToViewer(self)
method called when an instance of this command is added to the viewer.

__call__(self, key, **kw)
return_code<-minimize_amber94(key, **kw) possible return codes: >0 converged, final iteration number -1 bad line search, probably an error in the relation of the funtion to its gradient (perhaps from round-off if you push too hard on the minimization).

doit(self, key, **kw)
virtual method.

updateCoords(self, cbNum=0, nbat=300, coords=[], energies=[], step=[])

Close_cb(self, ifd, event=None)

buildForm(self)

disableCallbackFreq(self, event=None)

Accept_cb(self, event=None)

setMinOpts(self, event=None)

setFrozenAtoms(self, event=None)

setConstrainedAtoms(self, event=None)

update(self, event=None)

guiCallback(self)
Default callback function called by the gui

Inherited from mvCommand.MVCommand: __init__, strArg

Inherited from mvCommand.MVCommand (private): _strArg

Inherited from ViewerFramework.VFCommand.Command: __repr__, addCallbackAfter, addCallbackBefore, addUndoCall, afterDoit, beforeDoit, buildFormDescr, buildLogArgList, checkDependencies, cleanup, customizeGUI, doitWrapper, getArguments, getHelp, getLastUsedValues, getLogArgs, getValNamedArgs, log, logString, onAddNewCmd, onCmdRun, setLastUsedValues, setupUndoAfter, setupUndoBefore, showForm, tkCb, updateGeom, warningMsg

Class Variables

[hide private]

Inherited from ViewerFramework.VFCommand.Command: negateKw, objArgOnly

Method Details

[hide private]

onAddCmdToViewer(self)

source code

method called when an instance of this command is added to the viewer. This enable viewer-addition time initializations

Overrides: ViewerFramework.VFCommand.Command.onAddCmdToViewer: (inherited documentation)

call(self, key, **kw)
(Call operator)

source code

return_code<-minimize_amber94(key, **kw)


possible return codes:

        >0    converged, final iteration number

        -1    bad line search, probably an error in the relation
                of the funtion to its gradient (perhaps from
                round-off if you push too hard on the minimization).

        -2    search direction was uphill

        -3    exceeded the maximum number of iterations

        -4    could not further reduce function value

        -5    stopped via signal   (bsd)


key is key into Amber94Config dictionary


kw is dictionary with keys:

                    maxIter -maximum number of iterations

                    drms -convergence criterion for energy gradient

                    dfpred -predicted drop in conj grad func on 1st iteration


keys removed before call to minimize:

                    callback

                    callback_freq