def calcAdditionalMetrics(self,metric,normType,newMetric):
# calculate the Calpha weights for each dataset (see CalphaWeight class for details)
# for metric "metric" (loss, gain, mean etc.)
# 'newMetric' takes values ('Calpha','netChange','linreg','subtract1')
options = ['Calpha','netChange','linreg','subtract1','average']
if newMetric == 'Calpha':
print 'Calculating Calpha weights at each dataset...'
CAweights = CalphaWeight(self.atomList)
CAweights.calculateWeights(metric)
# loop over all atoms in list and calculate additional metrics for each atom in atomList
counter = 0
numAtoms = self.getNumAtoms()
for atom in self.atomList:
counter += 1
progress(counter, numAtoms, suffix='') # unessential loading bar add-in
if newMetric == 'Calpha':
atom.CalphaWeightedDensChange(CAweights,metric)
elif newMetric == 'linreg':
atom.calcLinReg(self.numLigRegDatasets,'Standard',metric)
elif newMetric == 'netChange':
atom.calcNetChangeMetric('Standard')
elif newMetric == 'subtract1':
atom.calcFirstDatasetSubtractedMetric('Standard',metric)
elif newMetric == 'average':
atom.calcAvMetric(normType,metric)
else:
print 'new metric type not recognised.. choose from: {}'.format(options)
return
def processAtomList(self): # process the input multiPDB list of atom objects to create new # list of atom objects from processedAtom class processedList = [] # calculate the Calpha weights for each dataset (see CalphaWeight class for details) print 'Calculating Calpha weights at each dataset...' CAweights = CalphaWeight(self.unprocessedAtomList) CAweights.calculateWeights() # loop over all atoms in list and determine new atom info (defined by processedAtom class) print 'Creating new list of atom objects within class processedAtom...' counter = 0 num_atoms = len(self.unprocessedAtomList) for oldAtom in self.unprocessedAtomList: counter += 1 progress(counter, num_atoms, suffix='') #unessential loading bar add-in newAtom = processedAtom() newAtom.cloneInfo(oldAtom) newAtom.CalphaWeightedDensChange(CAweights) newAtom.calculateAdditionalMetrics() newAtom.calculateLinReg(self.numDatasets,'Standard') # newAtom.calculateLinReg(self.numDatasets,'Calpha normalised') processedList.append(newAtom) self.processedAtomList = processedList
def retrieve_objectlist(fileName):
# this function retrieves a list of objects from a file, given name
# of form filename = str(len(PDBlist))+'_'+str(pdbName)+'_data.pkl'
print 'Retrieving dataset from .pkl file...'
checkFileFormat(fileName)
#to determine number of atoms saved to file from file name:
num_atoms = (fileName.split('/')[-1]).split('_')[0]
print '\nNumber of atoms in file: ' + str(num_atoms)
#to retrieve list from file to new list:
PDBretrieved = []
with open(str(fileName), 'rb') as input:
for i in range(0,int(num_atoms)):
atom = None
atom = pickle.load(input)
PDBretrieved.append(atom)
# unessential loading bar add-in
progress(i+1, num_atoms, suffix='')
# return the list of atom objects
PDBretrieved.sort(key=lambda x: x.atomnum)
print '\n---> success!'
return PDBretrieved
def bdamage_calculate(PDBarray):
# function to calculate Bdamage style metric for each atom, to save bdam
# attribute for each atom
print '\n•••••••••••••••••••••••••••••••••••••••••••••••••••••••'
print 'Calculating bdam style metric for atoms in structure...\n'
# first order by number of surrounding atoms
PDBarray.sort(key=lambda x: x.numsurroundatoms)
num_atoms = len(PDBarray)
# now loop through atoms and find number of atoms in same packing density bin
counter = 0
atom_indices = range(0,len(PDBarray))
for atom in PDBarray:
# unessential loading bar add-in
progress(counter+1, num_atoms, suffix='')
counter += 1
simpacking_bfactors = []
atom_numsurroundatoms = atom.numsurroundatoms
k = -1
# unwantedindices list is designed to locate any atoms which have packing density
# below the current value and remove them from the subsequent loops
unwantedindices = []
for atomindex in atom_indices:
k += 1
otheratom = PDBarray[atomindex]
if round(atom_numsurroundatoms/10) == round(otheratom.numsurroundatoms/10):
simpacking_bfactors.append(float(otheratom.Bfactor))
# since atoms ordered by number of surrounding atoms, this part breaks out of
# loop for current atom as soon as packing density bin is larger than that of
# current atom
elif round(atom_numsurroundatoms/10) < round(otheratom.numsurroundatoms/10):
break
else:
unwantedindices.append(k)
# remove the indices from the search here if unwantedindices list is nonempty
if len(unwantedindices) != 0:
atom_indices = [i for j, i in enumerate(atom_indices) if j not in unwantedindices]
bdam = float(atom.Bfactor)/(np.mean(simpacking_bfactors))
atom.bdam = bdam
print '\n---> success!'
def findBchange(initialPDB,multiDoseList,Bmetric):
# function to determine the Bfactor/Bdamage (specified by Bmetric)
# change between the initial and later datasets --> becomes an
# object attribute for the later datasets
# check that valid metric specified
if Bmetric not in ('Bfactor','Bdamage'):
print 'Unrecognised metric (choose between Bfactor and Bdamage)'
print '---> terminating script...'
sys.exit()
print '------------------------------------------------------------'
print 'Determining {} change between initial and later datasets'.format(str(Bmetric))
num_atoms = len(multiDoseList)
counter = 0
# ensure atom list ordered by number of atom in structure (atomnum)
multiDoseList.sort(key=lambda x: x.atomnum)
initialPDB.sort(key=lambda x: x.atomnum)
initpdbindices = range(0,len(initialPDB))
numDatasets = len(multiDoseList[0].densMetric[Bmetric]['Standard']['values'])
for atom in multiDoseList:
# unessential loading bar add-in
counter += 1
progress(counter, num_atoms, suffix='')
Inds = ('residuenum','atomtype','basetype','chaintype')
atomIndentifier = [getattr(atom, attr) for attr in Inds]
k = -1
for atomindex in initpdbindices:
k += 1
otheratom = initialPDB[atomindex]
if atomIndentifier == [getattr(otheratom, att) for att in Inds]:
# determine the Bmetric change between all later datasets and initial dataset
BmetricChange = Bmetric+'Change'
laterVals = np.array(map(float, atom.densMetric[Bmetric]['Standard']['values']))
initialVal = np.array([float(otheratom.densMetric[Bmetric]['Standard']['values'])]*numDatasets)
atom.densMetric[BmetricChange] = list(laterVals - initialVal)
break
initpdbindices.pop(k)
print '\n---> success...'
def findBchange(initialPDB, multiDoseList, Bmetric, relative=True):
# function to determine the Bfactor/Bdamage (specified by Bmetric)
# change between the initial and later datasets --> becomes an
# object attribute for the later datasets
# check that valid metric specified
if Bmetric not in ('Bfactor', 'Bdamage'):
print('Unrecognised metric (choose between Bfactor and Bdamage)')
print('---> terminating script...')
sys.exit()
print('------------------------------------------------------------')
print('Finding {} change between first and later datasets'.format(Bmetric))
num_atoms = len(multiDoseList)
# ensure atom list ordered by number of atom in structure (atomnum)
multiDoseList.sort(key=lambda x: x.atomnum)
initialPDB.sort(key=lambda x: x.atomnum)
BmetDic = {}
initBfacDic = {a.getAtomID(): getattr(a, Bmetric) for a in initialPDB}
for c, atom in enumerate(multiDoseList):
# unessential loading bar add-in
progress(c+1, num_atoms, suffix='')
atmID = atom.getAtomID()
try:
initB = initBfacDic[atmID]
except KeyError:
print('Error!! Atom "{}" not present in dataset 1'.format(atmID))
initB = np.nan
laterBs = np.array(
map(float, atom.densMetric[Bmetric]['Standard']['values']))
if not relative:
metric = list(laterBs - initB)
else:
metric = list((laterBs - initB)/initB)
BmetDic[atom.getAtomID()] = metric
print('\n---> success...')
return BmetDic
def findBchange(initialPDB,multiDoseList,Bmetric):
# function to determine the Bfactor/Bdamage (specified by Bmetric)
# change between the initial and later datasets --> becomes an
# object attribute for the later datasets
# check that valid metric specified
if Bmetric not in ('Bfactor','Bdamage'):
print 'Unrecognised metric (choose between Bfactor and Bdamage)'
print '---> terminating script...'
sys.exit()
print '------------------------------------------------------------'
print 'Determining {} change between initial and later datasets'.format(str(Bmetric))
num_atoms = len(multiDoseList)
counter = 0
# ensure atom list ordered by number of atom in structure (atomnum)
multiDoseList.sort(key=lambda x: x.atomnum)
initialPDB.sort(key=lambda x: x.atomnum)
initpdbindices = range(0,len(initialPDB))
numDatasets = len(multiDoseList[0].densMetric[Bmetric]['Standard']['values'])
BmetDic = {}
for c,atom in enumerate(multiDoseList):
atmID = atom.getAtomID()
# unessential loading bar add-in
progress(c+1, num_atoms, suffix='')
for k,atomindex in enumerate(initpdbindices):
otheratom = initialPDB[atomindex]
othAtmID = otheratom.getAtomID()
if atmID == othAtmID:
# determine the Bmetric change between all later datasets and initial dataset
BmetricChange = Bmetric + 'Change'
laterVals = np.array(map(float, atom.densMetric[Bmetric]['Standard']['values']))
initialVal = np.array([getattr(otheratom,Bmetric)]*numDatasets)
BmetDic[atom.getAtomID()] = list(laterVals - initialVal)
break
initpdbindices.pop(k)
print '\n---> success...'
return BmetDic
def retrieve_objectlist(fileName = 'untitled.pkl',
loadBar = False,
logFile = ''):
# this function retrieves a list of objects
# from a file, given name of form filename =
# str(len(PDBlist))+'_'+str(pdbName)+'_data.pkl'
ln = 'Retrieving dataset from .pkl file...'
if logFile != '':
logFile.writeToLog(str = ln)
else:
print ln
checkFileFormat(fileName)
#to determine number of atoms saved to file from file name:
num_atoms = (fileName.split('/')[-1]).split('_')[0]
ln = 'Number of atoms in file: ' + str(num_atoms)
if logFile != '':
logFile.writeToLog(str = ln)
else:
print ln
#to retrieve list from file to new list:
PDBretrieved = []
with open(str(fileName), 'rb') as input:
for i in range(0,int(num_atoms)):
atom = None
atom = pickle.load(input)
PDBretrieved.append(atom)
# unessential loading bar add-in
if loadBar is True:
progress(i+1, num_atoms, suffix='')
# return the list of atom objects
PDBretrieved.sort(key = lambda x: x.atomnum)
return PDBretrieved
def numsurroundatms_extract(initialPDBarray,laterPDBarray):
# function to extract numbers for surrounding atoms from intial pdb structure
# and extend these values to the same atoms in later pdb structures (for the
# same damage series)
# loop through the later dataset and assign the corresponding num of
# neighbouring atoms from the same atom in the initial dataset.
# Here the seenatoms list is filled as loop progresses to speed up loop
# by ensuring that atom in initialPDBarray cannot be called again once it
# has been found in the laterPDBarray list
print '\n•••••••••••••••••••••••••••••••••••••••••••••••••••••••••••••••'
print 'Extracting number of surrounding atoms from initial PDB file...\n'
num_atoms = len(laterPDBarray)
# ensure atom list ordered by number of atom in structure (atomnum)
laterPDBarray.sort(key=lambda x: x.atomnum)
initialPDBarray.sort(key=lambda x: x.atomnum)
initfile_indices = range(0,len(initialPDBarray))
counter = 0
for atom in laterPDBarray:
counter += 1
# unessential loading bar add-in
progress(counter, num_atoms, suffix='')
k = -1
for atomindex in initfile_indices:
k += 1
otheratom = initialPDBarray[atomindex]
if (atom.atomtype == otheratom.atomtype and
atom.basetype == otheratom.basetype and
atom.residuenum == otheratom.residuenum and
atom.chaintype == otheratom.chaintype):
atom.numsurroundatoms = otheratom.numsurroundatoms
atom.numsurroundprotons = otheratom.numsurroundprotons
break
initfile_indices.pop(k)
print '\n---> success!'
def numsurroundatoms_calculate(initialPDBfile,PDBarray,threshold):
# function determines for each atom in structure the number of neighbouring atoms within
# a threshold (defined above) for all atoms. For each atom, number of contacts added
# as class attribute for atom
print '••••••••••••••••••••••••••••••••••••••••••••••••••••'
print 'Calculating contact number for atoms in structure...'
# determine the correct extended pdb file, with atoms present up to 1 unit cell
# away from the original structure
inputpdbfile1 = initialPDBfile
# determine the space group for the input pdb file:
pdbin = open(str(inputpdbfile1),'r')
for line in pdbin.readlines():
if 'CRYST1' in line[0:6]:
space_group = line[55:66]
pdbin.close
# run the above functions to (a) determine the symmetrically related
# atoms to the original structure, (b) translate to determine the
# location of all atoms within the adjacent 26 unit cells to the
# original structure, and (c) to restrict to atoms only within 14
# Angstroms of the original structure.
outputpdbfile1 = initialPDBfile[:-4]+'_pdbCURsymgenOUT.pdb'
pdbCUR_symgen(inputpdbfile1,outputpdbfile1,space_group)
outputpdbfile2 = initialPDBfile[:-4]+'_translate26cells.pdb'
translate26cells(outputpdbfile1,outputpdbfile2)
extended_pdbfile = initialPDBfile[:-4]+'_restrict14A.pdb'
restrict14A(PDBarray,outputpdbfile2,extended_pdbfile)
# read through extended 14A pdb file and collect all xyz coords of atoms
# into a list allcoords. allcoords_atmtypes contains the atom identifier
# name for easy reference to the atom type associated with each atom found
pdbin = open(extended_pdbfile,'r')
allcoords = []
allcoords_atmtypes = []
for line in pdbin.readlines():
if ('ATOM' in line[0:5] or 'HETATM' in line[0:6]):
allcoords.append([float(line[30:38]),float(line[38:46]),float(line[46:54])])
allcoords_atmtypes.append(str(line[76:78]).strip())
pdbin.close()
# convert here the atom names in allcoords_atmtypes into proton numbers
print 'Locating proton number for each atom close to structure...'
allcoords_protons = []
for element in allcoords_atmtypes:
atomdetailfile = open('VDVradiusfile.txt','r')
for line in atomdetailfile.readlines():
if element == line.split()[1]:
allcoords_protons.append(int(line.split()[0]))
break
atomdetailfile.close()
allcoords_protons = np.array(allcoords_protons)
# check that all atoms have been assigned proton numbers in last step
if len(allcoords_atmtypes) != len(allcoords_protons):
print 'Not all atoms within 14A of structure successfully assigned proton numbers'
print '---> terminating script...'
sys.exit()
else:
print '---> success!'
del allcoords_atmtypes
counter = 0
num_atoms = len(PDBarray)
for atom in PDBarray:
counter += 1
# unessential progress bar added here
progress(counter, num_atoms, suffix='')
# want to determine the number of contacts (defined as number of atoms)
# and also number of protons (to distinguish between different atom types)
num_contacts = 0
num_protons = 0
atmxyz = np.array([[atom.X_coord,atom.Y_coord,atom.Z_coord]])
# efficient distance calculation
dist = spa.distance.cdist(np.array(allcoords),atmxyz)
# sorted_dist = np.sort(dist,axis=None)
sort_order = dist.argsort(axis=None)
sorted_dist = dist[sort_order]
sorted_allcoords_protons = allcoords_protons[sort_order]
del dist,sort_order,atmxyz
num_contacts = next(x[0] for x in enumerate(sorted_dist) if x[1] > threshold)
# for element in sorted_dist:
# if element < threshold:
# num_contacts += 1
# else:
# break
num_protons = sum(sorted_allcoords_protons[:num_contacts+1])
atom.numsurroundatoms = num_contacts
atom.numsurroundprotons = num_protons
del num_contacts,num_protons,sorted_allcoords_protons,sorted_dist
print '\n---> success!'
