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# Copyright 2005-2007 Nanorex, Inc. See LICENSE file for details.
"""
$Id$
History:
Mark 2007-05-18: Implemented Nanotube generator dialog using PropMgrBaseClass.
Mark 2007-08-06: Renamed NanotubeGeneratorDialog to NanotubeGeneratorPropertyManager.
"""
import math
from PyQt4 import QtCore, QtGui
from PyQt4.Qt import SIGNAL
from PM.PM_Dialog import PM_Dialog
from PM.PM_GroupBox import PM_GroupBox
from PM.PM_ComboBox import PM_ComboBox
from PM.PM_DoubleSpinBox import PM_DoubleSpinBox
from PM.PM_SpinBox import PM_SpinBox
from model.bonds import CC_GRAPHITIC_BONDLENGTH, BN_GRAPHITIC_BONDLENGTH
from utilities.debug import print_compact_traceback
ntBondLengths = [CC_GRAPHITIC_BONDLENGTH, BN_GRAPHITIC_BONDLENGTH]
class NanotubeGeneratorPropertyManager(PM_Dialog):
"""
The NanotubeGeneratorPropertyManager class provides a Property Manager
for the "Build > Nanotube" command.
"""
# The title that appears in the property manager header.
title = "Nanotube"
# The name of this property manager. This will be set to
# the name of the PropMgr (this) object via setObjectName().
pmName = title
# The relative path to PNG file that appears in the header.
iconPath = "ui/actions/Tools/Build Structures/Nanotube.png"
def __init__(self):
"""Construct the Graphene Property Manager.
"""
PM_Dialog.__init__(self, self.pmName, self.iconPath, self.title)
#@self.addGroupBoxes()
#@self.add_whats_this_text()
self.updateMessageGroupBox()
def updateMessageGroupBox(self):
msg = ""
# A (4, 4) tube is stable, but a (3, 3) has not been seen in
# isolation. Circumference of a (4, 4) tube is about 6.93.
xOffset = self.n + self.m * math.cos(math.pi/3.0)
yOffset = self.m * math.sin(math.pi/3.0)
circumference = math.sqrt(xOffset * xOffset + yOffset * yOffset)
if (circumference < 6.5):
msg = "Warning: Small diameter nanotubes may be unstable, \
and may give unexpected results when minimized.<p>"
msg = msg + "Edit the Nanotube parameters and select <b>Preview</b> to \
preview the structure. Click <b>Done</b> to insert it into the model."
# This causes the "Message" box to be displayed as well.
# setAsDefault=True causes this message to be reset whenever
# this PropMgr is (re)displayed via show(). Mark 2007-06-01.
self.MessageGroupBox.insertHtmlMessage(msg, setAsDefault=True)
def _addGroupBoxes(self):
"""
Add the 3 group boxes to the Nanotube Property Manager dialog.
"""
self.pmGroupBox1 = \
PM_GroupBox( self,
title = "Nanotube Parameters" )
self.pmGroupBox2 = \
PM_GroupBox( self,
title = "Nanotube Distortion" )
self.pmGroupBox3 = \
PM_GroupBox( self,
title = "Multi-Walled Nanotubes" )
# Add group box widgets.
self._loadGroupBox1(self.pmGroupBox1)
self._loadGroupBox2(self.pmGroupBox2)
self._loadGroupBox3(self.pmGroupBox3)
def _loadGroupBox1(self, inPmGroupBox):
"""
Load widgets in group box 1.
"""
memberChoices = ["Carbon", "Boron Nitride"]
self.typeComboBox= \
PM_ComboBox( inPmGroupBox,
label = "Type :",
choices = memberChoices,
index = 0,
setAsDefault = True,
spanWidth = False )
self.connect( self.typeComboBox,
SIGNAL("currentIndexChanged(int)"),
self.nt_type_changed)
self.lengthField = \
PM_DoubleSpinBox( inPmGroupBox,
label = "Length :",
value = 20.0,
setAsDefault = True,
minimum = 1.0,
maximum = 1000.0,
singleStep = 1.0,
decimals = 3,
suffix = " Angstroms" )
self.n = 5
self.chiralityNSpinBox = \
PM_SpinBox( inPmGroupBox,
label = "Chirality (n) :",
value = self.n,
setAsDefault = True )
self.connect(self.chiralityNSpinBox,
SIGNAL("valueChanged(int)"),
self.chirality_fixup)
self.m = 5
self.chiralityMSpinBox = \
PM_SpinBox( inPmGroupBox,
label = "Chirality (m) :",
value = self.m,
setAsDefault = True )
self.connect(self.chiralityMSpinBox,
SIGNAL("valueChanged(int)"),
self.chirality_fixup)
self.bondLengthField = \
PM_DoubleSpinBox( inPmGroupBox,
label = "Bond Length :",
value = CC_GRAPHITIC_BONDLENGTH,
setAsDefault = True,
minimum = 1.0,
maximum = 3.0,
singleStep = 0.1,
decimals = 3,
suffix = " Angstroms" )
endingChoices = ["None", "Hydrogen", "Nitrogen"]
self.endingsComboBox= \
PM_ComboBox( inPmGroupBox,
label = "Endings :",
choices = endingChoices,
index = 0,
setAsDefault = True,
spanWidth = False )
def _loadGroupBox2(self, inPmGroupBox):
"""
Load widgets in group box 2.
"""
self.zDistortionField = \
PM_DoubleSpinBox( inPmGroupBox,
label = "Z-distortion :",
value = 0.0,
setAsDefault = True,
minimum = 0.0,
maximum = 10.0,
singleStep = 0.1,
decimals = 3,
suffix = " Angstroms" )
self.xyDistortionField = \
PM_DoubleSpinBox( inPmGroupBox,
label = "XY-distortion :",
value = 0.0,
setAsDefault = True,
minimum = 0.0,
maximum = 2.0,
singleStep = 0.1,
decimals = 3,
suffix = " Angstroms" )
self.twistSpinBox = \
PM_SpinBox( inPmGroupBox,
label = "Twist :",
value = 0,
setAsDefault = True,
minimum = 0,
maximum = 100, # What should maximum be?
suffix = " deg/A" )
self.bendSpinBox = \
PM_SpinBox( inPmGroupBox,
label = "Bend :",
value = 0,
setAsDefault = True,
minimum = 0,
maximum = 360,
suffix = " deg" )
def _loadGroupBox3(self, inPmGroupBox):
"""
Load widgets in group box 3.
"""
# "Number of Nanotubes" SpinBox
self.mwntCountSpinBox = \
PM_SpinBox( inPmGroupBox,
label = "Number :",
value = 1,
setAsDefault = True,
minimum = 1,
maximum = 10,
suffix = " nanotubes" )
self.mwntCountSpinBox.setSpecialValueText("SWNT")
# "Spacing" lineedit.
self.mwntSpacingField = \
PM_DoubleSpinBox( inPmGroupBox,
label = "Spacing :",
value = 2.46,
setAsDefault = True,
minimum = 1.0,
maximum = 10.0,
singleStep = 0.1,
decimals = 3,
suffix = " Angstroms" )
def _addWhatsThisText(self):
"""
What's This text for widgets in this Property Manager.
"""
from ne1_ui.WhatsThisText_for_PropertyManagers import whatsThis_NanotubeGeneratorPropertyManager
whatsThis_NanotubeGeneratorPropertyManager(self)
def _addToolTipText(self):
"""
Tool Tip text for widgets in this Property Manager.
"""
from ne1_ui.ToolTipText_for_PropertyManagers import ToolTip_NanotubeGeneratorPropertyManager
ToolTip_NanotubeGeneratorPropertyManager(self)
def chirality_fixup(self, spinBoxValueJunk = None):
"""
Slot for several validators for different parameters.
This gets called each time a user types anything into a widget or
changes a spinbox.
@param spinBoxValueJunk: This is the Spinbox value from the valueChanged
signal. It is not used. We just want to know
that the spinbox value has changed.
@type spinBoxValueJunk: double or None
"""
if not hasattr(self, 'n'):
print_compact_traceback("Bug: no attr 'n' ") # mark 2007-05-24
return
n_previous = int(self.n)
m_previous = int(self.m)
n = self.chiralityNSpinBox.value()
m = self.chiralityMSpinBox.value()
# Two restrictions to maintain
# n >= 2
# 0 <= m <= n
if n < 2:
n = 2
if m != self.m:
# The user changed m. If m became larger than n, make n bigger.
if m > n:
n = m
elif n != self.n:
# The user changed n. If n became smaller than m, make m smaller.
if m > n:
m = n
self.chiralityNSpinBox.setValue(n)
self.chiralityMSpinBox.setValue(m)
self.m, self.n = m, n
self.updateMessageGroupBox()
def nt_type_changed(self, idx):
"""
Slot for Nanotube Type combobox.
Update the bond length field when the type changes.
"""
self.bondLengthField.setValue(ntBondLengths[idx])
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