if __name__ == '__main__':
# This code follows on from ex7.py.
project = MemopsRoot(name='constraintsTest')
guiRoot = Tkinter.Tk()
cnsObj = CnsFormat(project, guiRoot)
cnsDir = '../data/cns'
cnsCoord = 'cns_1.pdb'
cnsCoordFile = os.path.join(cnsDir, cnsCoord)
# To make a molSystem object.
chains = cnsObj.readSequence(cnsCoordFile)
distConst = 'n15noesy.tbl'
distConstFile = os.path.join(cnsDir, distConst)
# To make a structureGeneration object.
constList = cnsObj.readDistanceConstraints(distConstFile)
nmrConstStore = constList.nmrConstraintStore
strucGen = nmrConstStore.findFirstStructureGeneration()
cnsObj.linkResonances(forceDefaultChainMapping=1,
globalStereoAssign=1,
setSingleProchiral=1,
setSinglePossEquiv=1,
strucGen=strucGen)
# Read in a sequence - this will create the molecular system with
# all the atom information.
# Note, many of the popups can be avoided when the right information
# is passed in (see the readSequence() function in the
# ccpnmr.format.converters.DataFormat class.
# Set the location of the CNS files.
cnsDir = '../data/cns'
# Read in a sequence to set molecule and molSystem objects.
cnsCoord = 'cns_1.pdb'
cnsCoordFile = os.path.join(cnsDir, cnsCoord)
# readSequence() returns a list of chains.
chains = cnsObj.readSequence(cnsCoordFile, minimalPrompts=1)
# Read in a distance constraint list.
distConst = 'n15noesy.tbl'
distConstFile = os.path.join(cnsDir, distConst)
constList = cnsObj.readDistanceConstraints(distConstFile, minimalPrompts=1)
# Do some preliminary data model navigation to get input parameters for
# linkResonances.
# An nmrConstraintStore links a group of constraint files.
# A structureGeneration links an nmrConstraintStore with a set
# of structures.
nmrConstStore = constList.nmrConstraintStore
strucGen = nmrConstStore.findFirstStructureGeneration()
# Create the FormatConverter CnsFormat object
#
cnsFormat = CnsFormat(ccpnProject, root)
#
# Read in a sequence - this will create the molecular system with
# all the atom information.
#
# Note that a lot of the popups can be avoided when the right information
# is passed in (see ccpnmr.format.converters.DataFormat, the readSequence
# function in the DataFormat class)
#
coordinateFile = os.path.join(dataDir, coordinateFileName)
ccpnChains = cnsFormat.readSequence(coordinateFile)
#
# Read in a distance constraint list
#
distanceConstraintFile = os.path.join(dataDir, distanceConstraintFileName)
ccpnConstraintList = cnsFormat.readDistanceConstraints(
distanceConstraintFile)
#
# Do some preliminary Data Model navigation to get input parameters for
# linkResonances
#
# An nmrConstraintStore links a group of constraint files
# A structureGeneration links an nmrConstraintStore with a set of structures
# Create the FormatConverter CnsFormat object # cnsFormat = CnsFormat(ccpnProject,root) # # Read in a sequence - this will create the molecular system with # all the atom information. # # Note that a lot of the popups can be avoided when the right information # is passed in (see ccpnmr.format.converters.DataFormat, the readSequence # function in the DataFormat class) # coordinateFile = os.path.join(dataDir,coordinateFileName) ccpnChains = cnsFormat.readSequence(coordinateFile) # # Read in a distance constraint list # distanceConstraintFile = os.path.join(dataDir,distanceConstraintFileName) ccpnConstraintList = cnsFormat.readDistanceConstraints(distanceConstraintFile) # # Do some preliminary Data Model navigation to get input parameters for # linkResonances # # An nmrConstraintStore links a group of constraint files # A structureGeneration links an nmrConstraintStore with a set of structures #
