def linfit(x, y):
"""
Calculate linear least-square fit to the points given by x and y.
see U{http://mathworld.wolfram.com/LeastSquaresFitting.html}
:param x: x-data
:type x: [ float ]
:param y: y-data
:type y: [ float ]
:return: m, n, r^2 (slope, intersection, corr. coefficient)
:rtype: float, float, float
:raise BiskitError: if x and y have different number of elements
"""
x, y = N0.array(x, N0.Float64), N0.array(y, N0.Float64)
if len(x) != len(y):
raise Exception('linfit: x and y must have same length')
av_x = N0.average(x)
av_y = N0.average(y)
n = len(x)
ss_xy = N0.sum(x * y) - n * av_x * av_y
ss_xx = N0.sum(x * x) - n * av_x * av_x
ss_yy = N0.sum(y * y) - n * av_y * av_y
slope = ss_xy / ss_xx
inter = av_y - slope * av_x
corr = ss_xy**2 / (ss_xx * ss_yy)
return slope, inter, corr
def arrayEqual(a, b):
"""
Compare 2 arrays or lists of numbers for equality.
:param a: first array (multi-dimensional is supported)
:type a: array / list
:param b: second array (multi-dimensional is supported)
:type b: array / list
:return: 1 if array/list a equals array/list b
:rtype: 1|0
"""
if a is None or b is None:
return a is b
if len(a) != len(b):
return 0
if type(a) is list: a = N0.array(a)
if type(b) is list: b = N0.array(b)
a = N0.ravel(a)
b = N0.ravel(b)
return N0.sum(a == b) == len(a)
def linfit( x, y ):
"""
Calculate linear least-square fit to the points given by x and y.
see U{http://mathworld.wolfram.com/LeastSquaresFitting.html}
:param x: x-data
:type x: [ float ]
:param y: y-data
:type y: [ float ]
:return: m, n, r^2 (slope, intersection, corr. coefficient)
:rtype: float, float, float
:raise BiskitError: if x and y have different number of elements
"""
x, y = N0.array( x, N0.Float64), N0.array( y, N0.Float64)
if len( x ) != len( y ):
raise Exception('linfit: x and y must have same length')
av_x = N0.average( x )
av_y = N0.average( y )
n = len( x )
ss_xy = N0.sum( x * y ) - n * av_x * av_y
ss_xx = N0.sum( x * x ) - n * av_x * av_x
ss_yy = N0.sum( y * y ) - n * av_y * av_y
slope = ss_xy / ss_xx
inter = av_y - slope * av_x
corr = ss_xy**2 / ( ss_xx * ss_yy )
return slope, inter, corr
def arrayEqual( a, b ):
"""
Compare 2 arrays or lists of numbers for equality.
:param a: first array (multi-dimensional is supported)
:type a: array / list
:param b: second array (multi-dimensional is supported)
:type b: array / list
:return: 1 if array/list a equals array/list b
:rtype: 1|0
"""
if a is None or b is None:
return a is b
if len(a) != len(b):
return 0
if type(a) is list: a = N0.array( a )
if type(b) is list: b = N0.array( b )
a = N0.ravel( a )
b = N0.ravel( b )
return N0.sum( a==b ) == len(a)
def calc(self, models):
"""
Calculate angles, profiles and other things needed.
@param models: List of models
@type models: [ PDBModel ]
"""
res_count = 0
for m in models:
## add profile if not there
if self.profileName:
self.prof += [self.calcProfiles(m)]
## calclate phi and psi angles for model
self.phi_and_psi(m)
## get list with GLY and PRO residue indices
gly_atomInd = m.indices(lambda a: a['residue_name'] == 'GLY')
gly_resInd = N0.array(m.atom2resIndices(gly_atomInd))
pro_atomInd = m.indices(lambda a: a['residue_name'] == 'PRO')
pro_resInd = N0.array(m.atom2resIndices(pro_atomInd))
self.gly.append(gly_resInd + res_count)
self.pro.append(pro_resInd + res_count)
res_count += m.lenResidues()
def histogram(data, nbins, range = None):
"""
Create a histogram.
Comes from Konrad Hinsen: Scientific Python
:param data: data list or array
:type data: [any]
:param nbins: number of bins
:type nbins: int
:param range: data range to create histogram from (min val, max val)
:type range: (float, float) OR None
:return: array (2 x len(data) ) with start of bin and witdh of bin.
:rtype: array
"""
data = N0.array(data, N0.Float)
if range is None:
min = N0.minimum.reduce(data)
max = N0.maximum.reduce(data)
else:
min, max = range
data = N0.repeat(data,
N0.logical_and(N0.less_equal(data, max),
N0.greater_equal(data, min)))
bin_width = (max-min)/nbins
data = N0.floor((data - min)/bin_width).astype(N0.Int)
histo = N0.add.reduce(N0.equal(
N0.arange(nbins)[:,N0.NewAxis], data), -1)
histo[-1] = histo[-1] + N0.add.reduce(N0.equal(nbins, data))
bins = min + bin_width*(N0.arange(nbins)+0.5)
return N0.transpose(N0.array([bins, histo]))
def calc( self, models ):
"""
Calculate angles, profiles and other things needed.
@param models: List of models
@type models: [ PDBModel ]
"""
res_count = 0
for m in models:
## add profile if not there
if self.profileName:
self.prof += [ self.calcProfiles( m ) ]
## calclate phi and psi angles for model
self.phi_and_psi( m )
## get list with GLY and PRO residue indices
gly_atomInd = m.indices(lambda a: a['residue_name']=='GLY')
gly_resInd = N0.array( m.atom2resIndices( gly_atomInd ) )
pro_atomInd = m.indices(lambda a: a['residue_name']=='PRO')
pro_resInd = N0.array( m.atom2resIndices( pro_atomInd ) )
self.gly.append( gly_resInd + res_count )
self.pro.append( pro_resInd + res_count )
res_count += m.lenResidues()
def test_ColorSpectrum( self ):
"""ColorSpectrum test"""
try:
import biskit.tools as T
import biggles as B
except:
B = 0
c_grey = ColorSpectrum( 'grey', 0, 100 )
c_sausage = ColorSpectrum( 'sausage', 0, 100 )
c_plasma = ColorSpectrum( 'plasma', 0, 100 )
c_plasma2 = ColorSpectrum( 'plasma2', 0, 100 )
if B:
self.p = B.FramedPlot()
## old_spectrum = T.colorSpectrum( 100 )
self.result = []
for i in range( -1, 100 ):
x = (i, i+1 )
if B:
self.result += [ c_grey.color( i ) ]
self.p.add( B.FillBelow( x, (1., 1.),
color = c_grey.color( i ) ) )
self.p.add( B.FillBelow( x, (0.75, 0.75),
color = c_sausage.color( i ) ) )
self.p.add( B.FillBelow( x, (0.5, 0.5),
color = c_plasma.color( i ) ) )
self.p.add( B.FillBelow( x, (0.25, 0.25),
color = c_plasma2.color( i ) ) )
## self.p.add( B.FillBelow( x, (0., 0.),
## color = old_spectrum[i] ))
if B:
self.p.add( B.Curve( (0,100), (1.,1.)) )
self.p.add( B.Curve( (0,100), (.75,.75)) )
self.p.add( B.Curve( (0,100), (.5,.5) ))
self.p.add( B.Curve( (0,100), (0.25, 0.25)) )
self.p.add( B.Curve( (0,100), (0.0, 0.0)) )
self.p.add( B.PlotLabel( 0.5 ,0.9, 'grey') )
self.p.add( B.PlotLabel( 0.5 ,0.65, 'sausage') )
self.p.add( B.PlotLabel( 0.5 ,0.4, 'plasma') )
self.p.add( B.PlotLabel( 0.5 ,0.15, 'plasma2') )
if (self.local or self.VERBOSITY > 2) and B:
self.p.show()
##self.assertEqual(self.result, self.EXPECTED)
## tolerate two differences to account for Python 3 result
a = N0.array(self.result)
b = N0.array(self.EXPECTED)
self.assert_(N0.count_nonzero(a-b)<3)
def parse_result(self):
"""
Parse the SurfaceRacer output file which has the same nawe as the input
pdb, but with a txt extension. The output ends up un the same folder
as the input. In addition a file called result.txt is created in the
same directory as the binary.
@return: dictionary with curvature and surface data
@rtype: dict
"""
curv = [] ## average curvature
ms = [] ## molecular surface area
asa = [] ## accessible surface area
try:
out_file = open(self.f_out_name)
lines = out_file.readlines()
out_file.close()
except:
raise SurfaceRacer_Error(
'SurfaceRacer result file %s does not exist. You have probably encountered a very rare SurfaceRacer round off error that have caused the program to terminate. The simplest remedy to this problem is to increase the probe radii with a very small number, for example from %.3f to %.3f.'
% (self.f_out_name, self.probe, self.probe + 0.001))
if len(lines) == 0:
raise SurfaceRacer_Error('SurfaceRacer result file %s empty' %
self.f_out_name)
## don't parse cavity information, find first occurance or 'CAVITY'
end = len(lines)
for i in range(len(lines) - 1, 0, -1):
if lines[i][:6] == 'CAVITY':
end = i
for i in range(end):
curv += [float(str.strip(lines[i][-11:-1]))]
ms += [float(str.strip(lines[i][-17:-11]))]
asa += [float(str.strip(lines[i][-24:-17]))]
result = {
'curvature': N0.array(curv),
'MS': N0.array(ms),
'AS': N0.array(asa),
'surfaceRacerInfo': {
'probe_radius': self.probe,
'vdw_set': self.vdw_set
}
}
## check curvature profile integrity
result['curvature'] = \
self.__checkProfileIntegrity( result['curvature'], 1.0, -1.0 )
return result
def test_plot(self):
"""gnuplot.plot test"""
# List of (x, y) pairs
# plot([(0.,1),(1.,5),(2.,3),(3.,4)])
# plot( zip( range(10), range(10) ) )
# Two plots; each given by a 2d array
import biskit.core.oldnumeric as N0
x = N0.arange(10)
y1 = x**2
y2 = (10 - x)**2
plot(N0.transpose(N0.array([x, y1])), N0.transpose(N0.array([x, y2])))
def __defaults(self ):
"""
backwards compatibility to earlier pickled trajectories
"""
self.pc = getattr( self, 'pc', None )
self.frameNames = getattr( self, 'frameNames', None)
self.profiles = getattr( self, 'profiles', TrajProfiles() )
if type( self.frames ) is not N0.ndarray:
self.frames = N0.array( self.frames )
if type( self.resIndex ) is not N0.ndarray:
self.resIndex = N0.array( self.resIndex )
def test_plot( self ):
"""gnuplot.plot test"""
# List of (x, y) pairs
# plot([(0.,1),(1.,5),(2.,3),(3.,4)])
# plot( zip( range(10), range(10) ) )
# Two plots; each given by a 2d array
import biskit.core.oldnumeric as N0
x = N0.arange(10)
y1 = x**2
y2 = (10-x)**2
plot( N0.transpose(N0.array([x, y1])), N0.transpose(N0.array([x, y2])))
def toIntArray(o):
"""
Convert single value or list of values to numpy array of int.
:param o: value or list
:type o: int or [int]
:return: array of integer
:rtype: N0.array('i')
"""
if type(o) == list or type(o) == type(N0.array([])):
return N0.array(map(int, o))
return N0.array([int(o)])
def toIntArray( o ):
"""
Convert single value or list of values to numpy array of int.
:param o: value or list
:type o: int or [int]
:return: array of integer
:rtype: N0.array('i')
"""
if type( o ) == list or type( o ) == type( N0.array([])):
return N0.array( map( int, o ) )
return N0.array( [ int( o ) ] )
def __init__(self, rec_model=None,lig_model=None, ligMatrix=None,info={} ):
"""
@param rec_model: model of original receptor conformation
@type rec_model: PDBModel OR XplorModel
@param lig_model: model of original ligand conformation
@type lig_model: PDBModel OR XplorModel
@param ligMatrix: Numeric array 4 by 4, ligand transformation matrix
@type ligMatrix: matrix
@param info: optional dictionary with additional infos
e.g. {'eshape':-123.3, 'rms':12.2 }
@type info: dict
"""
self.rec_model = rec_model # XplorModel object for receptor
self.lig_model = lig_model # " for ligand
self.lig_transformed = None # " with transformed coordinates
self.pw_dist = None # cached pw atom distances rec x lig
self.info = { 'date':t.dateSortString() } ## default info record
self.info.update( info )
self.ligandMatrix = ligMatrix
if self.ligandMatrix is None:
self.ligandMatrix = N0.array([ [1, 0, 0, 0],
[0, 1, 0, 0],
[0, 0, 1, 0],
[0, 0, 0, 1],], N0.Float32)
## compressed by slim
self.contacts = None
## version as of creation of this object
self.initVersion = biskit.__version__
def tripples( self, lst, n ):
"""
Group items of lst into n tripples with minimal overlap.
"""
all = []
l = len( lst )
## get all possible tripples
for i in range( l ):
for j in range( i+1, l ):
for k in range( j+1, l ):
all += [ ( lst[i], lst[j], lst[k] ) ]
## calculate pairwise "distance" between tripples
pw = N0.zeros( (len(all), len(all)), N0.Float32 )
for i in range( len( all ) ):
for j in range( i, len(all) ):
pw[i,j] = pw[j,i] = len( MU.intersection(all[i],all[j]) )**2
pos = 0
r = []
while len( r ) < n:
r += [ pos ]
## overlap of selected tripples with all others
overlap = N0.sum( N0.array( [ pw[ i ] for i in r ] ) )
## select one with lowest overlap to all tripples selected before
pos = N0.argmin( overlap )
return N0.take( all, r )
def valuesOf(self, infoKey, default=None, indices=None, unique=0 ):
"""
Get all values of a certain info record of all or some Complexes.
@param infoKey: key for info dict
@type infoKey: str
@param default: default value if infoKey is not found (None)
@type default: any
@param indices: list of int OR None(=all), indices of Complexes (None)
@type indices: [int] OR None
@param unique: report each value only once (set union), (default 0)
@type unique: 1|0
@return: list of values
@rtype: [any]
"""
l = self
if indices is not None:
l = N0.take( N0.array(l,'O'), indices )
if not unique:
return [ c.info.get(infoKey, default) for c in l ]
r = []
for c in l:
if c.info.get(infoKey, default) not in r:
r += [ c.info.get( infoKey ) ]
return r
def residusMaximus( self, atomValues, mask=None ):
"""
Take list of value per atom, return list where all atoms of any
residue are set to the highest value of any atom in that residue.
(after applying mask)
:param atomValues: list 1 x N, values per atom
:type atomValues: [ float ]
:param mask: list 1 x N, 0|1, 'master' atoms of each residue
:type mask: [1|0]
:return: Numpy array 1 x N of float
:rtype: array
"""
if mask is None:
mask = N0.ones( len( self.frames[0] ), N0.Int32 )
## eliminate all values that do not belong to the selected atoms
masked = atomValues * mask
result = []
## set all atoms of each residue to uniform value
for res in range( 0, self.resMap()[-1]+1 ):
## get atom entries for this residue
resAtoms = N0.compress( N0.equal( self.resMap(), res ), masked )
## get maximum value
masterValue = max( resAtoms )
result += resAtoms * 0.0 + masterValue
return N0.array( result )
def takeMembers( self, mIndices ):
"""
Take all frames belonging to the members in mIndices::
takeMembers( mIndices ) -> EnsembleTraj with frames of given members
:param mIndices: list of member indices
:type mIndices: [int] OR array('i')
:return: EnsembleTraj with specified members
:rtype: EnsembleTraj
@todo: return self.__class__ instead of EnsembleTraj
"""
try:
## assumes that each member traj has same number of frames
fi = N0.array( [ self.memberIndices( i ) for i in mIndices ] )
fi = N0.ravel( N0.transpose( fi ) )
n_members = len( mIndices )
## has wrong n_members and member order
t = self.takeFrames( fi )
result = EnsembleTraj( n_members=n_members )
result.__dict__.update( t.__dict__ )
result.n_members = n_members
result.resetFrameNames()
return result
except TypeError:
raise EnsembleTrajError('takeMembers TypeError '+\
str(mIndices)+\
"\nlenFrames: %i; n_members: %i" %(len(self), self.n_members))
def tripples(self, lst, n):
"""
Group items of lst into n tripples with minimal overlap.
"""
all = []
l = len(lst)
## get all possible tripples
for i in range(l):
for j in range(i + 1, l):
for k in range(j + 1, l):
all += [(lst[i], lst[j], lst[k])]
## calculate pairwise "distance" between tripples
pw = N0.zeros((len(all), len(all)), N0.Float32)
for i in range(len(all)):
for j in range(i, len(all)):
pw[i, j] = pw[j, i] = len(MU.intersection(all[i], all[j]))**2
pos = 0
r = []
while len(r) < n:
r += [pos]
## overlap of selected tripples with all others
overlap = N0.sum(N0.array([pw[i] for i in r]))
## select one with lowest overlap to all tripples selected before
pos = N0.argmin(overlap)
return N0.take(all, r)
class Test(BT.BiskitTest):
"""Test case"""
def test_rmsFit(self):
"""rmsFit test"""
from . import tools as T
self.traj = T.load(T.testRoot('lig_pcr_00/traj.dat'))
rt, rmsdLst = match(self.traj.ref.xyz, self.traj[-1].xyz)
if self.local:
print('RMSD: %.2f' % rmsdLst[0][1])
# return rotation matrix
r = abs(N0.sum(N0.ravel(rt[0])))
e = abs(N0.sum(N0.ravel(self.EXPECT)))
self.assertAlmostEqual(r, e, 6)
EXPECT = N0.array([[
0.9999011,
0.01311352,
0.00508244,
], [
-0.01310219,
0.99991162,
-0.00225578,
], [-0.00511157, 0.00218896, 0.99998454]])
def crd2traj( self ):
"""
Convert coordinates into a Trajectory object.
:return: trajectory object
:rtype: Trajectory
"""
## skip first empty line
self.crd.readline()
xyz = []
i = 0
if self.verbose: self.log.write( "Reading frames .." )
try:
while 1==1:
xyz += [ self.nextFrame() ]
i += 1
if i % 100 == 0 and self.verbose:
self.log.write( '#' )
except EOFError:
if self.verbose: self.log.write("Read %i frames.\n" % i)
t = Trajectory( refpdb=self.ref )
t.frames = N0.array( xyz ).astype(N0.Float32)
t.setRef( self.ref )
t.ref.disconnect()
return t
def crd2traj(self):
"""
Convert coordinates into a Trajectory object.
:return: trajectory object
:rtype: Trajectory
"""
## skip first empty line
self.crd.readline()
xyz = []
i = 0
if self.verbose: self.log.write("Reading frames ..")
try:
while 1 == 1:
xyz += [self.nextFrame()]
i += 1
if i % 100 == 0 and self.verbose:
self.log.write('#')
except EOFError:
if self.verbose: self.log.write("Read %i frames.\n" % i)
t = Trajectory(refpdb=self.ref)
t.frames = N0.array(xyz).astype(N0.Float32)
t.setRef(self.ref)
t.ref.disconnect()
return t
def takeMembers( self, mIndices ):
"""
Take all frames belonging to the members in mIndices::
takeMembers( mIndices ) -> EnsembleTraj with frames of given members
:param mIndices: list of member indices
:type mIndices: [int] OR array('i')
:return: EnsembleTraj with specified members
:rtype: EnsembleTraj
@todo: return self.__class__ instead of EnsembleTraj
"""
try:
## assumes that each member traj has same number of frames
fi = N0.array( [ self.memberIndices( i ) for i in mIndices ] )
fi = N0.ravel( N0.transpose( fi ) )
n_members = len( mIndices )
## has wrong n_members and member order
t = self.takeFrames( fi )
result = EnsembleTraj( n_members=n_members )
result.__dict__.update( t.__dict__ )
result.n_members = n_members
result.resetFrameNames()
return result
except TypeError:
raise EnsembleTrajError('takeMembers TypeError '+\
str(mIndices)+\
"\nlenFrames: %i; n_members: %i" %(len(self), self.n_members))
def valuesOf(self, infoKey, default=None, indices=None, unique=0):
"""
Get all values of a certain info record of all or some Complexes.
@param infoKey: key for info dict
@type infoKey: str
@param default: default value if infoKey is not found (None)
@type default: any
@param indices: list of int OR None(=all), indices of Complexes (None)
@type indices: [int] OR None
@param unique: report each value only once (set union), (default 0)
@type unique: 1|0
@return: list of values
@rtype: [any]
"""
l = self
if indices is not None:
l = N0.take(N0.array(l, 'O'), indices)
if not unique:
return [c.info.get(infoKey, default) for c in l]
r = []
for c in l:
if c.info.get(infoKey, default) not in r:
r += [c.info.get(infoKey)]
return r
def parse_result( self):
"""
Parse the SurfaceRacer output file which has the same nawe as the input
pdb, but with a txt extension. The output ends up un the same folder
as the input. In addition a file called result.txt is created in the
same directory as the binary.
@return: dictionary with curvature and surface data
@rtype: dict
"""
curv = [] ## average curvature
ms = [] ## molecular surface area
asa = [] ## accessible surface area
try:
out_file = open( self.f_out_name )
lines = out_file.readlines()
out_file.close()
except:
raise SurfaceRacer_Error('SurfaceRacer result file %s does not exist. You have probably encountered a very rare SurfaceRacer round off error that have caused the program to terminate. The simplest remedy to this problem is to increase the probe radii with a very small number, for example from %.3f to %.3f.'%(self.f_out_name, self.probe,self.probe+0.001 ))
if len(lines) == 0:
raise SurfaceRacer_Error('SurfaceRacer result file %s empty'%self.f_out_name)
## don't parse cavity information, find first occurance or 'CAVITY'
end = len(lines)
for i in range( len(lines)-1, 0, -1 ):
if lines[i][:6]=='CAVITY':
end = i
for i in range( end ):
curv += [ float( str.strip( lines[i][-11:-1] ) ) ]
ms += [ float( str.strip( lines[i][-17:-11] ) ) ]
asa += [ float( str.strip( lines[i][-24:-17] ) ) ]
result = {'curvature':N0.array(curv),
'MS':N0.array(ms),
'AS':N0.array(asa),
'surfaceRacerInfo':{'probe_radius':self.probe,
'vdw_set':self.vdw_set}
}
## check curvature profile integrity
result['curvature'] = \
self.__checkProfileIntegrity( result['curvature'], 1.0, -1.0 )
return result
def __setstate__(self, state ):
"""
called for unpickling the object.
"""
self.__dict__ = state
self.ligandMatrix = N0.array( self.ligandMatrix,N0.Float32 )
## backwards compability
self.__defaults()
def data4clustering(self):
"""
Apply current atom mask and return list of flattened/raveled frames.
Override this method if clustering should happen by other criteria.
@return: [float] or numpy.array(float)
"""
t = self.traj.compressAtoms(self.aMask)
return N0.array(list(map(N0.ravel, t.frames)))
def __setstate__(self, state):
"""
called for unpickling the object.
"""
self.__dict__ = state
self.ligandMatrix = N0.array(self.ligandMatrix, N0.Float32)
## backwards compability
self.__defaults()
def area(curve, start=0.0, stop=1.0):
"""
Numerically add up the area under the given curve.
The curve is a 2-D array or list of tupples.
The x-axis is the first column of this array (curve[:,0]).
(originally taken from biskit.Statistics.ROCalyzer)
:param curve: a list of x,y coordinates
:type curve: [ (y,x), ] or N0.array
:param start: lower boundary (in x) (default: 0.0)
:type start: float
:param stop: upper boundary (in x) (default: 1.0)
:type stop: float
:return: the area underneath the curve between start and stop.
:rtype: float
"""
## convert and swap axes
curve = N0.array(curve)
c = N0.zeros(N0.shape(curve), curve.dtype)
c[:, 0] = curve[:, 1]
c[:, 1] = curve[:, 0]
assert len(N0.shape(c)) == 2
## apply boundaries ## here we have a problem with flat curves
mask = N0.greater_equal(c[:, 1], start)
mask *= N0.less_equal(c[:, 1], stop)
c = N0.compress(mask, c, axis=0)
## fill to boundaries -- not absolutely accurate: we actually should
## interpolate to the neighboring points instead
c = N0.concatenate((N0.array([
[c[0, 0], start],
]), c, N0.array([
[c[-1, 0], stop],
])))
x = c[:, 1]
y = c[:, 0]
dx = x[1:] - x[:-1] # distance on x between points
dy = y[1:] - y[:-1] # distance on y between points
areas1 = y[:-1] * dx # the rectangles between all points
areas2 = dx * dy / 2.0 # the triangles between all points
return N0.sum(areas1) + N0.sum(areas2)
def relExposure(model, absSurf, key='AS', clip=1):
"""
Calculate how exposed an atom is relative to the same
atom in a GLY-XXX-GLY tripeptide, an approximation of
the unfolded state.
@param absSurf: Absolute MS OR AS values
@type absSurf: [float]
@param key: MS or AS
@type key: MS|AS
@param clip: clip values above 100% (default: 1)
@type clip: 1|0
@return: rel - list of relative accessible surfaces
@rtype: [float]
"""
if not key == 'MS' and not key == 'AS':
raise Exception('Incorrect key for relative exposiure: %s ' % key)
rel = []
i = 0
## loop over chains
for j in range(model.lenChains()):
c = model.takeChains([j])
k = 0
cIdx = c.resIndex()
## and loop over atoms in chain
for a in c.atoms.iterDicts():
## N-terminal residue
if k < cIdx[1]:
rel = __Nter(a, rel, absSurf, key, i)
## C-terminal residue
if k >= cIdx[-1]:
rel = __Cter(a, rel, absSurf, key, i)
## everything but N- and C termini
if not k < cIdx[1] and not k >= cIdx[-1]:
rel = __bulk(a, rel, absSurf, key, i)
i += 1
k += 1
if clip:
return N0.clip(N0.array(rel), 0.0, 100.0)
else:
return N0.array(rel)
def relExposure( model, absSurf, key='AS', clip=1 ):
"""
Calculate how exposed an atom is relative to the same
atom in a GLY-XXX-GLY tripeptide, an approximation of
the unfolded state.
@param absSurf: Absolute MS OR AS values
@type absSurf: [float]
@param key: MS or AS
@type key: MS|AS
@param clip: clip values above 100% (default: 1)
@type clip: 1|0
@return: rel - list of relative accessible surfaces
@rtype: [float]
"""
if not key=='MS' and not key=='AS':
raise Exception('Incorrect key for relative exposiure: %s '%key)
rel = []
i=0
## loop over chains
for j in range( model.lenChains()):
c = model.takeChains([j])
k=0
cIdx = c.resIndex()
## and loop over atoms in chain
for a in c.atoms.iterDicts():
## N-terminal residue
if k < cIdx[1]:
rel = __Nter( a, rel, absSurf, key, i )
## C-terminal residue
if k >= cIdx[-1]:
rel = __Cter( a, rel, absSurf, key, i )
## everything but N- and C termini
if not k < cIdx[1] and not k >= cIdx[-1]:
rel = __bulk( a, rel, absSurf, key, i )
i+=1
k+=1
if clip:
return N0.clip( N0.array(rel), 0.0, 100.0 )
else:
return N0.array(rel)
def __collectFrames( self, pdbs, castAll=0 ):
"""
Read coordinates from list of pdb files.
:param pdbs: list of file names
:type pdbs: [str]
:param castAll: analyze atom content of each frame for casting
(default: 0)
:type castAll: 0|1
:return: frames x (N x 3) Numpy array (of float)
:rtype: array
"""
frameList = []
i = 0
atomCast = None
if self.verbose: T.errWrite('reading %i pdbs...' % len(pdbs) )
refNames = self.ref.atomNames() ## cache for atom checking
for f in pdbs:
## Load
m = PDBModel(f)
## compare atom order & content of first frame to reference pdb
if castAll or i==0:
atomCast, castRef = m.compareAtoms( self.ref )
if castRef != list(range( len( self.ref ))):
## we can take away atoms from each frame but not from ref
raise TrajError("Reference PDB doesn't match %s."
%m.fileName)
if N0.all( atomCast == list(range( len( m ))) ):
atomCast = None ## no casting necessary
else:
if self.verbose: T.errWrite(' casting ')
## assert that frame fits reference
if atomCast:
m = m.take( atomCast )
## additional check on each 100st frame
if i%100 == 0 and m.atomNames() != refNames:
raise TrajError("%s doesn't match reference pdb."%m.fileName )
frameList.append( m.xyz )
i += 1
if i%10 == 0 and self.verbose:
T.errWrite('#')
if self.verbose: T.errWrite( 'done\n' )
## convert to 3-D Numpy Array
return N0.array(frameList).astype(N0.Float32)
def removeMembers( self, indices ):
"""
Remove given member trajectories from this ensemble.
:param indices: trajectory (member) numbers
:type indices: [int]
"""
i = list(range( self.n_members))
i.remove( N0.array(indices) )
self.keepMembers( i )
def removeFrames( self, indices ):
"""
Remove given frames from this trajectory object.
:param indices: frame numbers
:type indices: [int]
"""
i = list(range( self.lenFrames()))
i.remove( N0.array(indices) )
self.keepFrames( i )
def test_mathUtils(self):
"""mathUtils.polar/euler test"""
## Calculating something ..
self.d = N0.array([[20., 30., 40.], [23., 31., 50.]])
self.a = polarToCartesian(cartesianToPolar(self.d))
self.t = eulerRotation(self.a[0][0], self.a[0][1], self.a[0][2])
self.assertAlmostEqual(N0.sum(SD(self.a)), self.EXPECT)
def test_mathUtils(self):
"""mathUtils.polar/euler test"""
## Calculating something ..
self.d = N0.array([[20.,30.,40.],[23., 31., 50.]])
self.a = polarToCartesian( cartesianToPolar( self.d ) )
self.t = eulerRotation( self.a[0][0], self.a[0][1], self.a[0][2] )
self.assertAlmostEqual( N0.sum( SD(self.a) ), self.EXPECT )
def area(curve, start=0.0, stop=1.0 ):
"""
Numerically add up the area under the given curve.
The curve is a 2-D array or list of tupples.
The x-axis is the first column of this array (curve[:,0]).
(originally taken from biskit.Statistics.ROCalyzer)
:param curve: a list of x,y coordinates
:type curve: [ (y,x), ] or N0.array
:param start: lower boundary (in x) (default: 0.0)
:type start: float
:param stop: upper boundary (in x) (default: 1.0)
:type stop: float
:return: the area underneath the curve between start and stop.
:rtype: float
"""
## convert and swap axes
curve = N0.array( curve )
c = N0.zeros( N0.shape(curve), curve.dtype )
c[:,0] = curve[:,1]
c[:,1] = curve[:,0]
assert len( N0.shape( c ) ) == 2
## apply boundaries ## here we have a problem with flat curves
mask = N0.greater_equal( c[:,1], start )
mask *= N0.less_equal( c[:,1], stop )
c = N0.compress( mask, c, axis=0 )
## fill to boundaries -- not absolutely accurate: we actually should
## interpolate to the neighboring points instead
c = N0.concatenate((N0.array([[c[0,0], start],]), c,
N0.array([[c[-1,0],stop ],])) )
x = c[:,1]
y = c[:,0]
dx = x[1:] - x[:-1] # distance on x between points
dy = y[1:] - y[:-1] # distance on y between points
areas1 = y[:-1] * dx # the rectangles between all points
areas2 = dx * dy / 2.0 # the triangles between all points
return N0.sum(areas1) + N0.sum(areas2)
def removeMembers( self, indices ):
"""
Remove given member trajectories from this ensemble.
:param indices: trajectory (member) numbers
:type indices: [int]
"""
i = list(range( self.n_members))
i.remove( N0.array(indices) )
self.keepMembers( i )
def convertChainIdsCter(self, model, chains):
"""
Convert normal chain ids to chain ids considering chain breaks.
"""
if len(chains) == 0:
return chains
## fetch last atom of given chains
index = N0.concatenate((model.chainIndex(), [len(model)]))
i = N0.take(index, N0.array(chains) + 1) - 1
## convert back to chain indices but this time including chain breaks
return model.atom2chainIndices(i, breaks=1)
def convertChainIdsCter( self, model, chains ):
"""
Convert normal chain ids to chain ids considering chain breaks.
"""
if len(chains) == 0:
return chains
## fetch last atom of given chains
index = N0.concatenate( (model.chainIndex(), [len(model)]) )
i = N0.take( index, N0.array( chains ) + 1 ) - 1
## convert back to chain indices but this time including chain breaks
return model.atom2chainIndices( i, breaks=1 )
def parse_result( self ):
"""
Parse the Prosa2003 output file.
@return: dictionary with the calculated potential profiles
and the parameters used
@rtype: dict
"""
prosa_pair = []
prosa_surf = []
prosa_tot = []
prosaout = self.prosaOutput + '.ana'
lines = []
try:
lines = open( prosaout ).readlines()
if not lines:
raise IOError('File %s is empty'%( prosaout ))
except IOError as why:
raise IOError("Couldn't read Prosa result: " + str( why ) \
+ '\n Check the Prosa license!')
## comment lines starts with '#'
for i in range( len(lines) ):
if lines[i][0] != '#':
nr, pair, surf, tot = str.split( lines[i])
prosa_pair += [ float( pair ) ]
prosa_surf += [ float( surf ) ]
prosa_tot += [ float( tot ) ]
## create dictionary with residue profiles and calc. info
result = {'prosa_pair':N0.array(prosa_pair),
'prosa_surf':N0.array(prosa_surf),
'prosa_tot':N0.array(prosa_tot),
'ProsaInfo':{ 'lower_k':self.lower_k,
'upper_k':self.upper_k,
'pot_lb':self.pot_lb,
'pot_ub':self.pot_ub } }
return result
def __getstate__(self):
"""
Called before pickling the object.
"""
try:
if type( self.frames ) == list or self.frames.dtype.char == 'd':
EHandler.warning("Converting coordinates to float array.")
self.frames = N0.array( self.frames ).astype(N0.Float32)
except:
EHandler.warning('Could not convert frames to float array.', 1)
return self.__dict__
def runningAverage(x, interval=2, preserve_boundaries=0):
"""
Running average (smoothing) over a given data window.
:param x: data
:type x: list of int/float
:param interval: window size C{ (-(interval-1)/2 to +(interval-1)/2) }
(default: 2)
:type interval: int
:param preserve_boundaries: shrink window at edges to keep original
start and end value (default: 0)
:type preserve_boundaries: 0|1
:return: list of floats
:rtype: [ float ]
"""
if interval == 0:
return x
l = []
interval = int((interval - 1) / 2)
if not preserve_boundaries:
for i in range(len(x)):
left = max(0, i - interval)
right = min(len(x), i + interval + 1)
slice = x[left:right]
l.append(N0.average(slice))
else:
for i in range(len(x)):
left = i - interval
right = i + interval + 1
if left < 0:
right = right + left
left = 0
if right > len(x):
left = left + right - len(x)
right = len(x)
slice = x[left:right]
l.append(N0.average(slice))
return N0.array(l)
def runningAverage( x, interval=2, preserve_boundaries=0 ):
"""
Running average (smoothing) over a given data window.
:param x: data
:type x: list of int/float
:param interval: window size C{ (-(interval-1)/2 to +(interval-1)/2) }
(default: 2)
:type interval: int
:param preserve_boundaries: shrink window at edges to keep original
start and end value (default: 0)
:type preserve_boundaries: 0|1
:return: list of floats
:rtype: [ float ]
"""
if interval == 0:
return x
l = []
interval = int((interval-1)/2)
if not preserve_boundaries:
for i in range(len(x)):
left = max(0, i - interval)
right = min(len(x), i + interval + 1)
slice = x[left:right]
l.append(N0.average(slice))
else:
for i in range( len(x) ):
left = i - interval
right= i + interval + 1
if left < 0:
right = right + left
left = 0
if right > len(x):
left = left + right - len(x)
right = len(x)
slice = x[left:right]
l.append(N0.average(slice))
return N0.array(l)
def averageContacts( self, step=10, cutoff=4.5 ):
"""
Use::
averageContacts( step=1, cutoff=4.5 )
@param step: take only each |step|th frame (default: 10)
@type step: int
@param cutoff: distance cutoff in Angstrom (default: 4.5)
@type cutoff: float
@return: contact matrix with frequency of each contact in
(thinned) traj.
@rtype: matrix
"""
r = [ self.atomContacts( i, cutoff=cutoff )
for i in range(0, len(self), step ) ]
return N0.sum( N0.array( r ) ) / ( 1. * len(r) )
def rtTuple2matrix( self, r, t):
"""
Put rotation and translation matrix into single 4x4 matrix.
@param r: rotation matric, array 3x3 of float
@type r: array
@param t: translation vector, array 1x3 of float
@type t: vector
@return: rotation/translation matrix, array 4x4 of float
@rtype: array
"""
## create 3 x 4 matrix: 0:3, 0:3 contains rot; 3,0:3 contains trans
result = N0.concatenate( (r, N0.transpose( [ t.tolist() ] )), 1)
## make it square
result = N0.concatenate( (result, N0.array([[0,0,0,1]],N0.Float32)), 0)
return result.astype(N0.Float32)
def __random_matrix( self ):
"""
Random rotation matrix.
@return: 4 x 4 array of float, random rotation and translation matrix
@rtype: array
"""
r = ma.randomRotation()
## r = N0.array([[1,0,0],[0,1,0],[0,0,1]],'f')
t = self.__random_translation()
## create 3 x 4 matrix: 0:3, 0:3 contains rot; 3,0:3 contains trans
result = N0.concatenate( (r, N0.transpose( [ t.tolist() ] )), 1)
## make it square
result = N0.concatenate( (result, N0.array([[0,0,0,1]], N0.Float32)), 0 )
return result
def hex2int( shex ):
"""
Convert hex-code string into float number.
:param s: hex-code, e.g. 'FF0B99'
:type s: str
:return: float
:rtype: float
"""
shex = shex.replace('0x','')
factors = [ 16**(i) for i in range(len(shex)) ]
factors.reverse()
factors = N0.array( factors )
table = dict( list(zip('0123456789abcdef',list(range(16)))) )
components = [ table[s]*f for s,f in zip( shex.lower(), factors ) ]
return N0.sum( components )
def variance(x, avg=None):
"""
Variance, S{sigma}^2
:param x: data
:type x: array('f') or float
:param avg: use this average, otherwise calculated from x
:type avg: float OR None
:return: float
:rtype: float
"""
if avg is None:
avg = N0.average(x)
if len(x) == 1:
return 0.0
return N0.sum(N0.power(N0.array(x) - avg, 2)) / (len(x) - 1.)
def variance(x, avg = None):
"""
Variance, S{sigma}^2
:param x: data
:type x: array('f') or float
:param avg: use this average, otherwise calculated from x
:type avg: float OR None
:return: float
:rtype: float
"""
if avg is None:
avg = N0.average(x)
if len(x) == 1:
return 0.0
return N0.sum(N0.power(N0.array(x) - avg, 2)) / (len(x) - 1.)
def rtTuple2matrix(self, r, t):
"""
Put rotation and translation matrix into single 4x4 matrix.
@param r: rotation matric, array 3x3 of float
@type r: array
@param t: translation vector, array 1x3 of float
@type t: vector
@return: rotation/translation matrix, array 4x4 of float
@rtype: array
"""
## create 3 x 4 matrix: 0:3, 0:3 contains rot; 3,0:3 contains trans
result = N0.concatenate((r, N0.transpose([t.tolist()])), 1)
## make it square
result = N0.concatenate((result, N0.array([[0, 0, 0, 1]], N0.Float32)),
0)
return result.astype(N0.Float32)
def transform( self, *rt ):
"""
Apply given transformation to all frames (in place).
:param rt: rotation translation matrix
:type rt: array( 4 x 4 ) OR array(3 x 3), array(3 x 1)
"""
if len(rt) == 2:
r, t = rt[0], rt[1]
else:
rt = rt[0]
r, t = (rt[0:3,0:3], rt[0:3, 3])
r = N0.transpose( r )
r = r.astype(N0.Float32)
t = t.astype(N0.Float32)
for i in range( len( self.frames ) ):
self.frames[ i ] = N0.array( N0.dot( self.frames[i], r ) ) + t
def __init__(self, data, n_cluster, weight, seedx = 0, seedy = 0):
"""
@param data: cluster this
@type data: [float] OR array
@param n_cluster: number of clusters
@type n_cluster: int
@param weight: fuzziness weigth
@type weight: float
@param seedx: random seed value for RandomArray.seed (default: 0)
@type seedx: int OR 0
@param seedy: random seed value for RandomArray.seed
(default: 0, set seed from clock)
@type seedy: int OR 0
"""
self.data = N0.array(data, N0.Float)
self.w = weight
self.n_cluster = n_cluster
self.npoints, self.dimension = N0.shape(data)
self.seedx = seedx
self.seedy = seedy
def test_AmberParmMirror(self):
"""AmberParmBuilder.parmMirror test"""
ref = self.ref
mask = N0.logical_not( ref.maskH2O() ) ## keep protein and Na+ ion
self.mdry = ref.compress( mask )
self.a = AmberParmBuilder( self.mdry, verbose=self.local,
leap_out=self.leapout,
debug=self.DEBUG )
self.a.parmMirror(f_out=self.dryparm,
f_out_crd=self.drycrd )
self.a.parm2pdb( self.dryparm, self.drycrd, self.drypdb )
self.m1 = PDBModel(self.drypdb)
self.m2 = PDBModel(self.refdry)
eq = N0.array( self.m1.xyz == self.m2.xyz )
self.assertTrue( eq.all() )
def __init__(self, values):
"""
@param values: color mapping for each color used
@type values: [(float, int)]
"""
if not biggles:
raise ImportError('biggles module could not be imported.')
FramedPlot.__init__(self)
values = N0.array(values)
self.frame.draw_spine = 1
n_values = 4 ## number of labeled ticks in legend
step = len(values) // (n_values - 1) + 1
indices = list(range(0, len(values), step))
indices.append(len(values) - 1)
labels = ['%.1f' % values[i, 0] for i in indices]
self.y.ticks = len(labels)
self.y1.ticklabels = labels
self.y2.draw_ticks = 0
self.x.draw_ticks = 0
self.x.ticklabels = []
i = 2
x = (2, 3)
for value, color in values:
y1 = (i, i)
y2 = (i + 1, i + 1)
cell = biggles.FillBetween(x, y1, x, y2, color = int(color))
self.add(cell)
i += 1
def density(x, nBins, range = None, steps = 1, hist = 0):
"""
returns the normalized histogram of x::
density( data, nBins [,range=None, steps=1, hist=0|1] ) -> array
:param x: data list or array
:type x: [any]
:param nBins: number of bins
:type nBins: int
:param range: data range to create histogram from (min val, max val)
:type range: (float, float) OR None
:param steps: 1: histogram appears as a discrete graph (default 1)
:type steps: 1|0
:param hist: 0: normalize histogram (default 0)
:type hist: 1|0
:return: array (2 x len(data) ) with start of bin and witdh of bin.
:rtype: array
"""
h = histogram(x, nBins, range)
binWidth = h[1,0] - h[0,0]
if not hist:
i = N0.sum(h)[1]*binWidth
h[:,1] = h[:,1]/i
if steps:
half = (h[1][0]-h[0][0])/2
l = [(h[0][0]-half,0)]
for row in h:
l.append((row[0]-half,row[1]))
l.append((row[0]+half,row[1]))
l.append((h[-1][0]+half,0))
h = l
return N0.array(h)
