# Copyright 2007 Nanorex, Inc. See LICENSE file for details. """ whatsThis_for_MinimizeEnergyDialog.py This file provides functions for setting the "What's This" and tooltip text for widgets in the NE1 Minimize Energy dialog only. Edit WhatsThisText_for_MainWindow.py to set "What's This" and tooltip text for widgets in the Main Window. @version: $Id$ @copyright: 2008 Nanorex, Inc. See LICENSE file for details. """ def whatsThis_MinimizeEnergyDialog(minimizeEnergyDialog): """ Assigning the I{What's This} text for the Minimize Energy dialog. """ _med = minimizeEnergyDialog _med.update_every_rbtn.setWhatsThis( """Update every n units.

Specify how often to update the model during the adjustment. This allows the user to monitor results during adjustments.

""") _med.update_asap_rbtn.setWhatsThis( """Update as fast as possible

Update every 2 seconds, or faster (up to 20x/sec) if it doesn't slow adjustments by more than 20%

""") _text = \ """EndRMS

Continue until this RMS force is reached.

""" _med.endrms_lbl.setWhatsThis(_text) _med.endRmsDoubleSpinBox.setWhatsThis(_text) _text = \ """EndMax

Continue until no interaction exceeds this force.

""" _med.endmax_lbl.setWhatsThis(_text) _med.endMaxDoubleSpinBox.setWhatsThis(_text) _text = \ """CutoverMax

Use steepest descent until no interaction exceeds this force.

""" _med.cutovermax_lbl.setWhatsThis(_text) _med.cutoverMaxDoubleSpinBox.setWhatsThis(_text) _text = \ """CutoverRMS

Use steepest descent until this RMS force is reached.

""" _med.cutoverRmsDoubleSpinBox.setWhatsThis(_text) _med.cutoverrms_lbl.setWhatsThis(_text) _med.minimize_all_rbtn.setWhatsThis( """Minimize All

Perform energy minimization on all the atoms in the workspace.

""") _med.minimize_sel_rbtn.setWhatsThis( """Minimize Selection

Perform energy minimization on the atoms that are currently selected.

""") _med.watch_motion_groupbox.setWhatsThis( """Watch Motion In Real Time

Enables real time graphical updates during minimization runs. """) _med.update_asap_rbtn.setWhatsThis( """Update as fast as possible

Update every 2 seconds, or faster (up to 20x/sec) if it doesn't slow minimization by more than 20%.

""") _med.update_every_rbtn.setWhatsThis( """Update every n units.

Specify how often to update the model during the minimization. This allows the user to monitor minimization results while the minimization is running.

""") _med.update_number_spinbox.setWhatsThis( """Update every n units.

Specify how often to update the model during the minimization. This allows the user to monitor minimization results while the minimization is running.

""") _med.update_units_combobox.setWhatsThis( """Update every n units.

Specify how often to update the model during the minimization. This allows the user to monitor minimization results while the minimization is running.

""") _med.cancel_btn.setWhatsThis( """Cancel

Dismiss this dialog without taking any action.

""") _med.ok_btn.setWhatsThis( """Minimize Energy

Using the parameters specified above perform energy minimization on some or all of the atoms.

""") _med.setWhatsThis("""Minimize Energy

The potential energy of a chemical structure is a function of the relative positions of its atoms. To obtain this energy with complete accuracy involves a lot of computer time spent on quantum mechanical calculations, which cannot be practically done on a desktop computer. To get an approximate potential energy without all that, we represent the energy as a series of terms involving geometric properties of the structure: lengths of chemical bonds, angles between pairs and triples of chemical bonds, etc.

As is generally the case with physical systems, the gradient of the potential energy represents the forces acting on various particles. The atoms want to move in the direction that most reduces the potential energy. Energy minimization is a process of adjusting the atom positions to try to find a global minimum of the potential energy. Each atom contributes three variables (its x, y, and z coordinates) so the search space is multi-dimensional. The global minimum is the configuration that the atoms will settle into if lowered to zero Kelvin.

""") return