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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
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onAddCmdToViewer(self) method called when an instance of this command is added to the viewer. |
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__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). |
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doit(self,
key,
**kw) virtual method. |
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| 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) | ||
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guiCallback(self) Default callback function called by the gui |
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Inherited from Inherited from Inherited from |
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Inherited from |
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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
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