pele.gui.ui.dgraph_dlg#
- pele.gui.ui.dgraph_dlg.check_thermodynamic_info()[source]
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def check_thermodynamic_info(transition_states):return False if any transition state or minimum does not have pgorder or fvib
- pele.gui.ui.dgraph_dlg.minimum_energy_path_old()[source]
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def minimum_energy_path_old(graph, m1, m2):find the minimum energy path between m1 and m2 and color the dgraph appropriately
- class pele.gui.ui.dgraph_dlg.LabelMinimumAction[source]
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class LabelMinimumAction(QtWidgets.QAction):This action will create a dialog box to label a minimum
- class pele.gui.ui.dgraph_dlg.ColorPathAction[source]
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class ColorPathAction(QtWidgets.QAction):this action will color the minimum energy path to minimum1
- class pele.gui.ui.dgraph_dlg.ColorMFPTAction[source]
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class ColorMFPTAction(QtWidgets.QAction):this action will color the minima by mean first passage times to minimum1
- class pele.gui.ui.dgraph_dlg.ColorCommittorAction[source]
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class ColorCommittorAction(QtWidgets.QAction):this action will color the graph by committor probabilities
- class pele.gui.ui.dgraph_dlg.LayoutByCommittorAction[source]
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class LayoutByCommittorAction(QtWidgets.QAction):this action will color the graph by committor probabilities
- class pele.gui.ui.dgraph_dlg.DGraphWidget[source]
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class DGraphWidget(QWidget):dialog for showing and modifying the disconnectivity graph
- Parameters:
- databaseDatabase object
- graphnetworkx Graph, optional
you can bypass the database and pass a graph directly. if you pass the graph, pass None as the database
- paramsdict
initialize the values for the disconnectivity graph