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############################################################################
#
# Author: Michel F. SANNER
# Reimplemented from Babel v1.6 from Pat Walters and Math Stahl
#
# Copyright: M. Sanner TSRI 2000
#
#############################################################################
#
# $Id: cycle.py,v 1.8 2003/09/04 23:53:56 lindy Exp $
#
"""
This file implements the RingFinder class that can be used to identify
rings in molecules. When rings are nested the smalest rings are reported.
The algorithms in here are different from thoses in Babel1.6. They might
fail to report all rings for rings in which any atom of a ring belongs
also to more than 1 ring.
findRings2 is more robust and should reports all the smallest cycles. It is
more expansive too. Should be used for small molecules
example:
>>> r = RingFinder()
>>> r.findRings2(atoms, bonds)
>>> r.printRings()
atoms has to be a list of Atom objects
Atom:
a.coords : 3-sequence of floats
a.bonds : list of Bond objects
Bond:
b.atom1 : instance of Atom
b.atom2 : instance of Atom
after completion the RingFinder object has the following members:
ringCount: number of rings
rings : a list of rings. A ring is a dictionary with 2 keys
'atoms' and 'bonds'. The atoms in rings['atoms'] are
ordered along the cycle.
allRingAtoms: list of atoms that are in rings(atoms may appear twice)
allRingBonds: list of bonds that are in rings(bonds may appear twice)
In addition:
atoms involved in rings have a member 'rings' that is a list of
rings they belong to (0-based list of integers)
Michel Sanner April 2000
"""
class RingFinder:
""" """
def __init__(self):
""" """
self.num = 0
self.rings = []
def tagOneAtomBond(self, atom, inbond):
# tag all bond that cannot be in a ring by adding them as keys to
# self.bondInCycle[bond], value is set to 2 (no particular meaning)
# since findRings2 will oly consider atoms for which at least one
# bond is not yet in a cycle, pretending that the only bond to an
# atom is already in a cycle will pevent it from being considered
if len(atom.bonds)==1:
bond = atom.bonds[0]
self.bondInCycle[bond] = 2
#print 'REMOVE ',atom.name,bond.atom1.name,'-',bond.atom2.name
if bond!=inbond:
atom2 = bond.atom1
if atom2==atom:
atom2=bond.atom2
self.tagOneAtomBond(atom2, bond)
else:
num = 0
for b in atom.bonds:
if not self.bondInCycle.has_key(b):
num = num + 1
bond = b
if num == 1:
#print 'REMOVE ',atom.name,bond.atom1.name,'-',bond.atom2.name
self.bondInCycle[bond] = 2
atom2 = bond.atom1
if atom2==atom:
atom2=bond.atom2
self.tagOneAtomBond(atom2, bond)
def findRings2(self, atoms, bonds, maxSize=20):
# EXPANSIVE but robust
# for each atom for which at least one bond is not yet in a cycle
# find the smallest cycle. Then check if the cycle is already known
# if maxSize is specified, only ring of size maxSize will be found
self.bondInCycle = {} # key is bond, is created when bond has been
# traversed (persistant across search over atoms
self._rings = [] # dict. with atoms as keys per cycle
self.allRingAtoms = {} # dict with keys being all atoms in cycles
self.allRingBonds = {} # dict with keys being all bonds in cycles
self.ringCount = 0 # number of cycles
maxLevel = maxSize/2 + 1
# tag all bonds that cannot be in cycles, i.e. they connect an atom
# having only 1 neighbor (recursively)
#for a in atoms:
# self.tagOneAtomBond(a, None)
# loop over all atoms
for a in atoms:
# being in a cycle requires at least 2 neighbors
if len(a.bonds)==1:
continue
# count number of bond already in cycles or connecting
# to an leaf atom (i.e. atom with only 1 neighbor)
num = 0
for b in a.bonds:
atom2 = b.atom1
if atom2==a: atom2=b.atom2
if len(atom2.bonds)==1 or self.bondInCycle.has_key(b):
num = num + 1
# if at least on bond not in a cycle find smallest cycle for a
if num < len(a.bonds):
#print 'Find smallest Ring for', a.name, num, len(a.bonds)
# ra is a list of atoms in cycle
# rb is a list of bonds in cycle
#print 'Find smallest cycle for', a.name
ra, rb = self.findSmallestRing(a, maxLevel)
#print 'Found cycle:', ra
# check is that cycle has been found before
if len(ra):
same = 0
for r in self._rings:
if len(ra)==len(r):
same = 1
for a in ra:
if not r.has_key(a):
same = 0
break
if same==1:
break
# if it hasn't be found before, add it
if not same:
# atoms in ra have to be sorted along the cycle
ras = [ra[0]]
# Take all odds first going trough list toward end
for i in range(1, len(ra), 2):
ras.append(ra[i])
# take all even going through list backwards and
# starting a last of cycles woth even number of atoms
# and one before last of rinfs with odd number of at.
l = len(ra)
if (l/2*2) != l:
end = l-1 # odd -> skip last
else:
end = l-2 # end, use last
for i in range(end, 1, -2):
ras.append(ra[i])
ra = ras
# build the dict of atoms for that cycle
d = {}
ringnum = len(self._rings)
for a in ra:
d[a] = 1
if not hasattr(a, 'rings'):
a.rings = [ringnum]
else:
a.rings.append(ringnum)
# add it to _rings
self._rings.append(d)
# add the cycle to self.rings
self.rings.append( {'atoms':ra, 'bonds':rb } )
# update dict of all atoms in cycles
self.allRingAtoms.update(d)
# update dict of all bonds in cycles
for b in rb:
self.allRingBonds[b] = 1
# increment cycl counter
self.ringCount = self.ringCount + 1
## print 'RING ======================'
## for a in ra:
## print a.name
## for b in rb:
## print b.atom1.name,'-',b.atom2.name
## print 'END RING ======================'
self.allRingAtoms = self.allRingAtoms.keys()
self.allRingBonds = self.allRingBonds.keys()
def findSmallestRing(self, root, maxLevel):
# each new generation adds a level in the width first traversal
level = 0
# each level has a stack of atoms
stacks = []
# each level has a dict of atom:bond telling through which bond we
# came to this atom
bndDicts = []
# dict of atoms used to check if an atom has been seen before
atinstack = {}
# dict of bonds used to check if a bond has been seen before
bondseen = {}
# bond through which we came (None for root)
bond = None
atinstack[root] = 1
# list of atoms a this level
levelstack = []
stacks.append(levelstack)
# dict of atom:bond for this level
levelDict = {}
bndDicts.append(levelDict)
# add children of root to this level's stack and dict
for b in root.bonds:
bondseen[bond] = 1
atom2 = b.atom1
if atom2==root:
atom2 = b.atom2
if len(atom2.bonds)>1:
#print 'adding to stack 0', atom2.name
levelDict[atom2] = b
levelstack.append(atom2)
atinstack[atom2] = 1
maxLen = len(levelstack) # number of bonds with level 0
stackPtr = 0
# width first traversal, i.e. loop over stack adding levels
while stackPtr < maxLen:
# add a level
levelstack = []
stacks.append(levelstack)
levelDict = {}
bndDicts.append(levelDict)
#print "Looping over LEVEL: ", level
# loop over atoms at this level
for levelroot in stacks[level]:
## if len(levelroot.bonds)==1:
## continue
# find bond through with we came to levelroot atom
bond = bndDicts[level][levelroot]
# if already seen get next level root
## if bondseen.has_key(bond):
## continue
## if len(bond.atom1.bonds)==1 or len(bond.atom2.bonds)==1:
## continue # this bond cannot be in a cycle
## if self.bondInCycle.has_key(bond) and \
## self.bondInCycle[bond]==2:
## continue
# else make this bond as seen
bondseen[bond] = 1
#print 'level ROOT', levelroot.name, bond, atinstack.has_key(levelroot)
# add children of levelroot to the current level
for b in levelroot.bonds:
# except for the parent of levelroot
if b is bond:
continue
atom2 = b.atom1
if atom2==levelroot:
atom2 = b.atom2
if len(atom2.bonds)==1:
continue
#print levelroot.name, atom2.name
# if the child of levelroot is instack we found a cycle
# so we start back tracking from both sides through the
# levels until we reach a common atom. If that atom is
# root we have the smallest cycle for root, else we
# continue
# 2 cases are possible: either we have a even or an odd
# number of atoms in the cycle. For even numbers atom2
# is found in atinstack which is associated with this
# level. else atom2 should be found in
# bndDicts[level]
if atinstack.has_key(atom2):
#print 'CYCLE', atom2.name
# even number of atoms
#print 'instack'
#for a in atinstack:
# print a.name
if levelDict.has_key(atom2):
#print 'EVEN ******************'
# cycle with even number of atoms
# b1 is the bond from which we arrived at atom2
# previousely at this level
b1 = levelDict[atom2]
at1 = levelroot
at2 = b1.atom1
if at2==atom2: at2 = b1.atom2
#print 'ringAtoms1', atom2.name, at1.name, at2.name
ringAtoms = [atom2, at1, at2]
ringBonds = [b, b1]
# backtrack through level
elif bndDicts[level].has_key(atom2):
# odd number of atoms in cycle
# b1 is the bond from which we arrived at atom2
# previousely at this level
#print 'ODD ******************'
at1 = levelroot
at2 = atom2
#print 'ringAtoms2', at1.name, at2.name
ringAtoms = [at1, at2]
ringBonds = [b]
else:
continue
# backtrack
for i in range(level,-1,-1):
#print 'level:', i
b1 = bndDicts[i][at1]
other1 = b1.atom1
if other1==at1: other1 = b1.atom2
#print other1.name
b2 = bndDicts[i][at2]
other2 = b2.atom1
if other2==at2: other2 = b2.atom2
#print other2.name
at1 = other1
at2 = other2
ringBonds.append(b1)
ringBonds.append(b2)
ringAtoms.append(other1)
if other1!=other2:
ringAtoms.append(other2)
else:
break
if other1==root or other2==root:
for b in ringBonds:
self.bondInCycle[b] = 1
return (ringAtoms, ringBonds)
else:
#print 'adding to stack', atom2.name, len(levelstack)
levelstack.append(atom2)
levelDict[atom2] = b
atinstack[atom2] = 1
level = level + 1
if level==maxLevel:
return [],[]
maxLen = maxLen + len(levelstack)
stackPtr = stackPtr + 1
return [],[]
def backtrack(self, atom1, atom2, b):
"""go up ancestor tree until first common parent is found"""
ringAtoms = [ atom2 ]
ringbonds = [ b ]
b._ring_seen = 1
while atom1!=atom2:
ringAtoms.append( atom1 )
ringbonds.append( atom1._ring_ancestor_bond )
atom1 = atom1._ring_ancestor
return { 'atoms':ringAtoms, 'bonds':ringbonds }
def tag_neighbors(self, atom1, bond):
""" """
atom2 = bond.atom1
if atom2==atom1: atom2 = bond.atom2
#print 'atom2', atom2.name, bond
if hasattr(atom2,'_ring_ancestor'):
self._rings.append( self.backtrack(atom1, atom2, bond) )
#print '\n********************* ring found'
#for a in self._rings[-1]['atoms']:
#print a.name
return
atom2._ring_ancestor = atom1
atom2._ring_ancestor_bond = bond
bond._ring_seen = 1
for b in atom2.bonds:
#FIXME: we are supposed to skip di-sulfite bridges here
if hasattr(b, '_ring_seen') and b._ring_seen:
continue
self.tag_neighbors( atom2, b )
#print 'step back from', atom2.name, bond
def findRings(self, atoms, bonds):
"""method to find cycles in molecules, first we simply tag all atoms
and bonds in rings using a depth first traversal then we call
checkRings for identifying the smallest cycles when fused rings are
present
"""
i = 0
for b in bonds:
b._ring_seen = 0
self._rings = []
# first try with leaf atoms (i.e only 1 neighbor)
done = 0
for a in atoms:
if len(a.bonds)==1:
a._ring_ancestor = None
a._ring_ancestor_bond = None
#print 'start at ',a, a.bonds[0]
self.tag_neighbors(a, a.bonds[0])
done = 1
break
#print 'AAAA', done
# for molecules with all atoms in cycles we did not find a leaf
if not done:
for a in atoms:
if not hasattr(a, '_ring_ancestor'):
l = len(a.bonds)
if l==2:
atom_before = a.bonds[0].atom1
if atom_before==a: atom_before=a.bonds[0].atom2
a._ring_ancestor = atom_before
a._ring_ancestor_bond = a.bonds[0]
self.tag_neighbors(a, a.bonds[1])
if a.bonds[0]._ring_seen:
continue
atom_before = a.bonds[1].atom1
if atom_before==a: atom_before=a.bonds[1].atom2
a._ring_ancestor = atom_before
a._ring_ancestor_bond = a.bonds[0]
## for a in atoms:
## if not hasattr(a, '_ring_ancestor'):
## l = len(a.bonds)
## if l==0 or l > 2: continue
## if l==2:
## atom_before = a.bonds[0].atom1
## if atom_before==a: atom_before=a.bonds[0].atom2
## a._ring_ancestor = atom_before
## a._ring_ancestor_bond = a.bonds[0]
## self.tag_neighbors(a, a.bonds[1])
## if a.bonds[0]._ring_seen:
## continue
## atom_before = a.bonds[1].atom1
## if atom_before==a: atom_before=a.bonds[1].atom2
## a._ring_ancestor = atom_before
## a._ring_ancestor_bond = a.bonds[0]
## else:
## a._ring_ancestor = None
## a._ring_ancestor_bond = None
## self.tag_neighbors(a, a.bonds[0])
for a in atoms:
if hasattr(a,'_ring_ancestor'):
delattr(a, '_ring_ancestor')
if hasattr(a,'_ring_ancestor_bond'):
delattr(a, '_ring_ancestor_bond')
for b in bonds:
delattr(b, '_ring_seen')
self.checkRings()
delattr(self, '_rings')
def smallestCycle(self, atom):
"""
find smalest cycle containing starting at atom and traversing
tree in breadth first order. When an atom with _ancestor is found
we backtrack and both sides to build listst of atoms and bonds.
It is possible that the first cycle does not contain the initial
atom.
"""
if self._result:
return self._result
for b in atom.bonds:
if self._result:
return self._result
if not hasattr(b, '_ring'): continue
if b._seen: continue
atom2 = b.atom1
if atom2==atom: atom2 = b.atom2
if atom2._ancestor:
l1 = [atom2]
atom2.rings.append( self.ringCount )
l2 = [atom]
atom.rings.append( self.ringCount )
b1 = [b]
b2 = []
a2 = atom2
a1 = atom
done = 0
while not done:
b1.append(a2._ancestor_bond)
a = a2._ancestor
if a != l2[-1]:
l1.append(a)
a.rings.append( self.ringCount )
a2 = a
else:
break
b2.append(a1._ancestor_bond)
a = a1._ancestor
if a != l1[-1]:
l2.append(a)
a.rings.append( self.ringCount )
a1 = a
else:
break
l2.reverse()
b2.reverse()
self._result = (l2+l1, b2+b1)
return
else:
atom2._ancestor = atom
atom2._ancestor_bond = b
self.stack.append(atom2)
b._seen = 1
if len(self.stack):
a = self.stack[0]
self.stack.remove(a)
self.smallestCycle(a)
return self._result
def checkRings(self):
"""
this functions uses the rings found by findRings to identify smalest
cycles in structure.
After this method was called this object as the following new members:
rings: a list of dictionnaries {'atoms':list of atoms, 'bonds': list}
allRingAtoms: list of all atoms in rings
allRingBonds: list of all bonds in rings
ringCount: number of rings
"""
self.rings = []
self.allRingAtoms = []
self.allRingBonds = []
self.ringCount = 0
for ring in self._rings:
self.allRingAtoms = self.allRingAtoms + ring['atoms']
self.allRingBonds = self.allRingBonds + ring['bonds']
for a in self.allRingAtoms: a.rings = []
for b in self.allRingBonds: b._ring = 1
# breadth first walking over atoms and bonds in rings
# tag atoms in shortest cycle
for a in self.allRingAtoms:
if len(a.rings)>0: continue
self.stack = []
for b in self.allRingBonds: b._seen = 0
for at in self.allRingAtoms: at._ancestor = None
a._ancestor_bond = None
self._result = None
ratoms, rbonds = self.smallestCycle(a)
if a in ratoms:
self.ringCount = self.ringCount+1
self.rings.append( {'atoms':ratoms, 'bonds':rbonds} )
else:
for at in ratoms:
at.rings = at.rings[:-1]
# clean up
for a in self.allRingAtoms:
if hasattr(a, '_ancestor'): delattr(a, '_ancestor')
if hasattr(a, '_ancestor_bond'): delattr(a, '_ancestor_bond')
for b in self.allRingBonds:
if hasattr(b, '_ring'): delattr(b, '_ring')
if hasattr(b, '_seen'): delattr(b, '_seen')
if hasattr(self, '_result'): delattr(self, '_result')
def printRings(self):
""" """
if not hasattr(self, 'rings'):
return
i = 0
for r in self.rings:
print 'RING ',i
for j in range(len(r['atoms'])):
a = r['atoms'][j]
b = r['bonds'][j]
print '%10s %4d %s'%(a.name, a.number, repr(b))
i = i + 1
if __name__ == '__main__':
import pdb, sys
from MolKit.pdbParser import NewPdbParser
parser = NewPdbParser("/tsri/pdb/struct/%s.pdb"%sys.argv[1])
mols = parser.parse()
mol = mols[0]
mol.buildBondsByDistance()
allAtoms = mol.chains.residues.atoms
print 'Looking for rings'
r = RingFinder()
bonds = (allAtoms.bonds)[0]
r.findRings(allAtoms, bonds)
r.printRings()
from MolKit.pdbParser import NewPdbqParser
parser = NewPdbqParser("./txp.pdbq")
mols = parser.parse()
mol = mols[0]
mol.buildBondsByDistance()
allAtoms = mol.chains.residues.atoms
print 'Looking for rings ...'
r = RingFinder()
print "Done"
bonds = (allAtoms.bonds)[0]
r.findRings(allAtoms, bonds)
r.printRings()
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