"Fossies" - the Fresh Open Source Software Archive  

Source code changes of the file "gui/analyses/auto_relax_disp.py" between
relax-4.1.3.src.tar.bz2 and relax-5.0.0.src.tar.bz2

About: relax allows the study of molecular dynamics through the analysis of experimental NMR data. Organic molecules, proteins, RNA, DNA, sugars, and other biomolecules are all supported.

auto_relax_disp.py  (relax-4.1.3.src.tar.bz2):auto_relax_disp.py  (relax-5.0.0.src.tar.bz2)
skipping to change at line 200 skipping to change at line 200
""" """
# Sizer. # Sizer.
sizer = wx.BoxSizer(wx.HORIZONTAL) sizer = wx.BoxSizer(wx.HORIZONTAL)
# Isotope type button. # Isotope type button.
self.button_isotope = wx.lib.buttons.ThemedGenBitmapTextButton(self, -1, None, " Spin isotope") self.button_isotope = wx.lib.buttons.ThemedGenBitmapTextButton(self, -1, None, " Spin isotope")
self.button_isotope.SetBitmapLabel(wx.Bitmap(fetch_icon("relax.nuclear_s ymbol", "22x22"), wx.BITMAP_TYPE_ANY)) self.button_isotope.SetBitmapLabel(wx.Bitmap(fetch_icon("relax.nuclear_s ymbol", "22x22"), wx.BITMAP_TYPE_ANY))
self.button_isotope.SetFont(font.normal) self.button_isotope.SetFont(font.normal)
self.button_isotope.SetSize((-1, 25)) self.button_isotope.SetSize((-1, 25))
self.button_isotope.SetToolTipString("Set the nuclear isotope types via the spin.isotope user function.") self.button_isotope.SetToolTip(wx.ToolTip("Set the nuclear isotope types via the spin.isotope user function."))
self.gui.Bind(wx.EVT_BUTTON, self.spin_isotope, self.button_isotope) self.gui.Bind(wx.EVT_BUTTON, self.spin_isotope, self.button_isotope)
sizer.Add(self.button_isotope, 1, wx.ALL|wx.EXPAND, 0) sizer.Add(self.button_isotope, 1, wx.ALL|wx.EXPAND, 0)
# R1 button. # R1 button.
self.button_r1 = wx.lib.buttons.ThemedGenBitmapTextButton(self, -1, None , " %s relaxation data"%r1) self.button_r1 = wx.lib.buttons.ThemedGenBitmapTextButton(self, -1, None , " %s relaxation data"%r1)
self.button_r1.SetBitmapLabel(wx.Bitmap(fetch_icon("relax.fid", "22x22") , wx.BITMAP_TYPE_ANY)) self.button_r1.SetBitmapLabel(wx.Bitmap(fetch_icon("relax.fid", "22x22") , wx.BITMAP_TYPE_ANY))
self.button_r1.SetFont(font.normal) self.button_r1.SetFont(font.normal)
self.button_r1.SetSize((-1, 25)) self.button_r1.SetSize((-1, 25))
self.button_r1.SetToolTipString("Load the %s relaxation data for the off -resonance %s-type experiments. For all other experiment types this is unused. One %s data set per magnetic field strength must be loaded."%(r1, r1rho, r1)) self.button_r1.SetToolTip(wx.ToolTip("Load the %s relaxation data for th e off-resonance %s-type experiments. For all other experiment types this is unu sed. One %s data set per magnetic field strength must be loaded."%(r1, r1rho, r 1)))
self.gui.Bind(wx.EVT_BUTTON, self.load_r1_data, self.button_r1) self.gui.Bind(wx.EVT_BUTTON, self.load_r1_data, self.button_r1)
sizer.Add(self.button_r1, 1, wx.ALL|wx.EXPAND, 0) sizer.Add(self.button_r1, 1, wx.ALL|wx.EXPAND, 0)
# Chemical shift button. # Chemical shift button.
self.button_chemical_shift = wx.lib.buttons.ThemedGenBitmapTextButton(se lf, -1, None, " Chemical shift") self.button_chemical_shift = wx.lib.buttons.ThemedGenBitmapTextButton(se lf, -1, None, " Chemical shift")
self.button_chemical_shift.SetBitmapLabel(wx.Bitmap(fetch_icon("relax.ch emical_shift", "22x22"), wx.BITMAP_TYPE_ANY)) self.button_chemical_shift.SetBitmapLabel(wx.Bitmap(fetch_icon("relax.ch emical_shift", "22x22"), wx.BITMAP_TYPE_ANY))
self.button_chemical_shift.SetFont(font.normal) self.button_chemical_shift.SetFont(font.normal)
self.button_chemical_shift.SetSize((-1, 25)) self.button_chemical_shift.SetSize((-1, 25))
self.button_chemical_shift.SetToolTipString("Read chemical shifts from a peak list for the off-resonance %s-type experiments. For all other experiment types this is unused."%r1rho) self.button_chemical_shift.SetToolTip(wx.ToolTip("Read chemical shifts f rom a peak list for the off-resonance %s-type experiments. For all other experi ment types this is unused."%r1rho))
self.gui.Bind(wx.EVT_BUTTON, self.load_cs_data, self.button_chemical_shi ft) self.gui.Bind(wx.EVT_BUTTON, self.load_cs_data, self.button_chemical_shi ft)
sizer.Add(self.button_chemical_shift, 1, wx.ALL|wx.EXPAND, 0) sizer.Add(self.button_chemical_shift, 1, wx.ALL|wx.EXPAND, 0)
# Interatomic interaction button. # Interatomic interaction button.
self.button_interatom_define = wx.lib.buttons.ThemedGenBitmapTextButton( self, -1, None, " Interatomic interaction") self.button_interatom_define = wx.lib.buttons.ThemedGenBitmapTextButton( self, -1, None, " Interatomic interaction")
self.button_interatom_define.SetBitmapLabel(wx.Bitmap(fetch_icon("relax. dipole_pair", "22x22"), wx.BITMAP_TYPE_ANY)) self.button_interatom_define.SetBitmapLabel(wx.Bitmap(fetch_icon("relax. dipole_pair", "22x22"), wx.BITMAP_TYPE_ANY))
self.button_interatom_define.SetFont(font.normal) self.button_interatom_define.SetFont(font.normal)
self.button_interatom_define.SetSize((-1, 25)) self.button_interatom_define.SetSize((-1, 25))
self.button_interatom_define.SetToolTipString("Define the interatomic in terations via the interatom.define user function for the MQ dispersion models.") self.button_interatom_define.SetToolTip(wx.ToolTip("Define the interatom ic interations via the interatom.define user function for the MQ dispersion mode ls."))
self.gui.Bind(wx.EVT_BUTTON, self.interatom_define, self.button_interato m_define) self.gui.Bind(wx.EVT_BUTTON, self.interatom_define, self.button_interato m_define)
sizer.Add(self.button_interatom_define, 1, wx.ALL|wx.EXPAND, 0) sizer.Add(self.button_interatom_define, 1, wx.ALL|wx.EXPAND, 0)
# value.set button. # value.set button.
self.button_value_set = wx.lib.buttons.ThemedGenBitmapTextButton(self, - 1, None, " Value setting") self.button_value_set = wx.lib.buttons.ThemedGenBitmapTextButton(self, - 1, None, " Value setting")
self.button_value_set.SetBitmapLabel(wx.Bitmap(fetch_icon("relax.value", "22x22"), wx.BITMAP_TYPE_ANY)) self.button_value_set.SetBitmapLabel(wx.Bitmap(fetch_icon("relax.value", "22x22"), wx.BITMAP_TYPE_ANY))
self.button_value_set.SetFont(font.normal) self.button_value_set.SetFont(font.normal)
self.button_value_set.SetSize((-1, 25)) self.button_value_set.SetSize((-1, 25))
tooltip = "Set certain parameters to experimentally determined values.\n \nThis is simply used to speed up optimisation by skipping this parameter in the initial grid search. The result is that the number of dimensions in the grid s earch is decreased, resulting in roughly one order of magnitude decrease in time for each parameter in this part of the analysis. Important to note is that the parameter will be optimised after the initial grid search." tooltip = "Set certain parameters to experimentally determined values.\n \nThis is simply used to speed up optimisation by skipping this parameter in the initial grid search. The result is that the number of dimensions in the grid s earch is decreased, resulting in roughly one order of magnitude decrease in time for each parameter in this part of the analysis. Important to note is that the parameter will be optimised after the initial grid search."
self.button_value_set.SetToolTipString(tooltip) self.button_value_set.SetToolTip(wx.ToolTip(tooltip))
self.gui.Bind(wx.EVT_BUTTON, self.value_set, self.button_value_set) self.gui.Bind(wx.EVT_BUTTON, self.value_set, self.button_value_set)
sizer.Add(self.button_value_set, 1, wx.ALL|wx.EXPAND, 0) sizer.Add(self.button_value_set, 1, wx.ALL|wx.EXPAND, 0)
# Add the element to the box. # Add the element to the box.
box.Add(sizer, 0, wx.ALL|wx.EXPAND, 0) box.Add(sizer, 0, wx.ALL|wx.EXPAND, 0)
def assemble_data(self): def assemble_data(self):
"""Assemble the data required for the Auto_noe class. """Assemble the data required for the Auto_noe class.
@return: A container with all the data required for the auto-analysis , the missing list, and a list of models that don't match the experiment types. @return: A container with all the data required for the auto-analysis , the missing list, and a list of models that don't match the experiment types.
 End of changes. 5 change blocks. 
5 lines changed or deleted 5 lines changed or added

Home  |  About  |  Features  |  All  |  Newest  |  Dox  |  Diffs  |  RSS Feeds  |  Screenshots  |  Comments  |  Imprint  |  Privacy  |  HTTP(S)