root / ase / gui / minimize.py @ 3
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| 1 | 1 | tkerber | # encoding: utf-8
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| 2 | 1 | tkerber | |
| 3 | 1 | tkerber | "Module for performing energy minimization."
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| 4 | 1 | tkerber | |
| 5 | 1 | tkerber | import gtk |
| 6 | 1 | tkerber | from ase.gui.simulation import Simulation |
| 7 | 1 | tkerber | from ase.gui.widgets import oops, pack, AseGuiCancelException |
| 8 | 1 | tkerber | import ase |
| 9 | 1 | tkerber | import numpy as np |
| 10 | 1 | tkerber | |
| 11 | 1 | tkerber | class MinimizeMixin: |
| 12 | 1 | tkerber | minimizers = ('BFGS', 'BFGSLineSearch', 'LBFGS', 'LBFGSLineSearch', 'MDMin', 'FIRE') |
| 13 | 1 | tkerber | def make_minimize_gui(self, box): |
| 14 | 1 | tkerber | self.algo = gtk.combo_box_new_text()
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| 15 | 1 | tkerber | for m in self.minimizers: |
| 16 | 1 | tkerber | self.algo.append_text(m)
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| 17 | 1 | tkerber | self.algo.set_active(0) |
| 18 | 1 | tkerber | pack(box, [gtk.Label("Algorithm: "), self.algo]) |
| 19 | 1 | tkerber | |
| 20 | 1 | tkerber | self.fmax = gtk.Adjustment(0.05, 0.00, 10.0, 0.01) |
| 21 | 1 | tkerber | self.fmax_spin = gtk.SpinButton(self.fmax, 0, 3) |
| 22 | 1 | tkerber | lbl = gtk.Label() |
| 23 | 1 | tkerber | lbl.set_markup("Convergence criterion: F<sub>max</sub> = ")
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| 24 | 1 | tkerber | pack(box, [lbl, self.fmax_spin])
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| 25 | 1 | tkerber | |
| 26 | 1 | tkerber | self.steps = gtk.Adjustment(100, 1, 1000000, 1) |
| 27 | 1 | tkerber | self.steps_spin = gtk.SpinButton(self.steps, 0, 0) |
| 28 | 1 | tkerber | pack(box, [gtk.Label("Max. number of steps: "), self.steps_spin]) |
| 29 | 1 | tkerber | |
| 30 | 1 | tkerber | class Minimize(Simulation, MinimizeMixin): |
| 31 | 1 | tkerber | "Window for performing energy minimization."
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| 32 | 1 | tkerber | |
| 33 | 1 | tkerber | def __init__(self, gui): |
| 34 | 1 | tkerber | Simulation.__init__(self, gui)
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| 35 | 1 | tkerber | self.set_title("Energy minimization") |
| 36 | 1 | tkerber | |
| 37 | 1 | tkerber | vbox = gtk.VBox() |
| 38 | 1 | tkerber | self.packtext(vbox,
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| 39 | 1 | tkerber | "Minimize the energy with respect to the positions.")
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| 40 | 1 | tkerber | self.packimageselection(vbox)
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| 41 | 1 | tkerber | pack(vbox, gtk.Label(""))
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| 42 | 1 | tkerber | |
| 43 | 1 | tkerber | self.make_minimize_gui(vbox)
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| 44 | 1 | tkerber | |
| 45 | 1 | tkerber | pack(vbox, gtk.Label(""))
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| 46 | 1 | tkerber | self.status_label = gtk.Label("") |
| 47 | 1 | tkerber | pack(vbox, [self.status_label])
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| 48 | 1 | tkerber | self.makebutbox(vbox)
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| 49 | 1 | tkerber | vbox.show() |
| 50 | 1 | tkerber | self.add(vbox)
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| 51 | 1 | tkerber | self.show()
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| 52 | 1 | tkerber | self.gui.register_vulnerable(self) |
| 53 | 1 | tkerber | |
| 54 | 1 | tkerber | def run(self, *args): |
| 55 | 1 | tkerber | "User has pressed [Run]: run the minimization."
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| 56 | 1 | tkerber | if not self.setup_atoms(): |
| 57 | 1 | tkerber | return
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| 58 | 1 | tkerber | fmax = self.fmax.value
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| 59 | 1 | tkerber | steps = self.steps.value
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| 60 | 1 | tkerber | mininame = self.minimizers[self.algo.get_active()] |
| 61 | 1 | tkerber | self.begin(mode="min", algo=mininame, fmax=fmax, steps=steps) |
| 62 | 1 | tkerber | algo = getattr(ase.optimize, mininame)
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| 63 | 1 | tkerber | try:
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| 64 | 1 | tkerber | logger_func = self.gui.simulation['progress'].get_logger_stream |
| 65 | 1 | tkerber | except (KeyError, AttributeError): |
| 66 | 1 | tkerber | logger = None
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| 67 | 1 | tkerber | else:
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| 68 | 1 | tkerber | logger = logger_func() # Don't catch errors in the function.
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| 69 | 1 | tkerber | |
| 70 | 1 | tkerber | # Display status message
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| 71 | 1 | tkerber | self.status_label.set_text("Running ...") |
| 72 | 1 | tkerber | self.status_label.modify_fg(gtk.STATE_NORMAL,
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| 73 | 1 | tkerber | gtk.gdk.color_parse('#AA0000'))
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| 74 | 1 | tkerber | while gtk.events_pending():
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| 75 | 1 | tkerber | gtk.main_iteration() |
| 76 | 1 | tkerber | |
| 77 | 1 | tkerber | self.prepare_store_atoms()
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| 78 | 1 | tkerber | minimizer = algo(self.atoms, logfile=logger)
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| 79 | 1 | tkerber | minimizer.attach(self.store_atoms)
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| 80 | 1 | tkerber | try:
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| 81 | 1 | tkerber | minimizer.run(fmax=fmax, steps=steps) |
| 82 | 1 | tkerber | except AseGuiCancelException:
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| 83 | 1 | tkerber | # Update display to reflect cancellation of simulation.
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| 84 | 1 | tkerber | self.status_label.set_text("Minimization CANCELLED after %i steps." |
| 85 | 1 | tkerber | % (self.count_steps,))
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| 86 | 1 | tkerber | self.status_label.modify_fg(gtk.STATE_NORMAL,
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| 87 | 1 | tkerber | gtk.gdk.color_parse('#AA4000'))
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| 88 | 1 | tkerber | except MemoryError: |
| 89 | 1 | tkerber | self.status_label.set_text("Out of memory, consider using LBFGS instead") |
| 90 | 1 | tkerber | self.status_label.modify_fg(gtk.STATE_NORMAL,
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| 91 | 1 | tkerber | gtk.gdk.color_parse('#AA4000'))
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| 92 | 1 | tkerber | |
| 93 | 1 | tkerber | else:
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| 94 | 1 | tkerber | # Update display to reflect succesful end of simulation.
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| 95 | 1 | tkerber | self.status_label.set_text("Minimization completed in %i steps." |
| 96 | 1 | tkerber | % (self.count_steps,))
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| 97 | 1 | tkerber | self.status_label.modify_fg(gtk.STATE_NORMAL,
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| 98 | 1 | tkerber | gtk.gdk.color_parse('#007700'))
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| 99 | 1 | tkerber | |
| 100 | 1 | tkerber | self.end()
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| 101 | 1 | tkerber | if self.count_steps: |
| 102 | 1 | tkerber | # Notify other windows that atoms have changed.
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| 103 | 1 | tkerber | # This also notifies this window!
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| 104 | 1 | tkerber | self.gui.notify_vulnerable()
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| 105 | 1 | tkerber | |
| 106 | 1 | tkerber | # Open movie window and energy graph
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| 107 | 1 | tkerber | if self.gui.images.nimages > 1: |
| 108 | 1 | tkerber | self.gui.movie()
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| 109 | 1 | tkerber | assert not np.isnan(self.gui.images.E[0]) |
| 110 | 1 | tkerber | if not self.gui.plot_graphs_newatoms(): |
| 111 | 1 | tkerber | expr = 'i, e - E[-1]'
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| 112 | 1 | tkerber | self.gui.plot_graphs(expr=expr)
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| 113 | 1 | tkerber | |
| 114 | 1 | tkerber | def notify_atoms_changed(self): |
| 115 | 1 | tkerber | "When atoms have changed, check for the number of images."
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| 116 | 1 | tkerber | self.setupimageselection()
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