#!/usr/bin/env python # Truncate.py # Copyright (C) 2006 CCLRC, Graeme Winter # # This code is distributed under the BSD license, a copy of which is # included in the root directory of this package. # # 26th October 2006 # # A wrapper for the CCP4 program Truncate, which calculates F's from # I's and gives a few useful statistics about the data set. # # FIXME 26/OCT/06 this needs to be able to take into account the solvent # content of the crystal (at the moment it will be assumed # to be 50%.) # # FIXME 16/NOV/06 need to be able to get the estimates B factor from the # Wilson plot and also second moment stuff, perhaps? # # FIXME 02/FEB/11 read the number of reflections excluded from the data set # as systematic absences and verify that this is equal to # the number of reflections going in - number coming out. import os import sys if not os.environ.has_key('XIA2CORE_ROOT'): raise RuntimeError, 'XIA2CORE_ROOT not defined' if not os.path.join(os.environ['XIA2CORE_ROOT'], 'Python') in sys.path: sys.path.append(os.path.join(os.environ['XIA2CORE_ROOT'], 'Python')) if not os.environ.has_key('XIA2_ROOT'): raise RuntimeError, 'XIA2_ROOT not defined' if not os.path.join(os.environ['XIA2_ROOT']) in sys.path: sys.path.append(os.path.join(os.environ['XIA2_ROOT'])) from Driver.DriverFactory import DriverFactory from Decorators.DecoratorFactory import DecoratorFactory from lib.bits import transpose_loggraph from Handlers.Streams import Chatter, Debug from Handlers.Phil import PhilIndex from Ctruncate import Ctruncate def Truncate(DriverType = None): '''A factory for TruncateWrapper classes.''' DriverInstance = DriverFactory.Driver(DriverType) CCP4DriverInstance = DecoratorFactory.Decorate(DriverInstance, 'ccp4') if PhilIndex.params.ccp4.truncate.program == 'ctruncate': return Ctruncate(DriverType) class TruncateWrapper(CCP4DriverInstance.__class__): '''A wrapper for Truncate, using the CCP4-ified Driver.''' def __init__(self): # generic things CCP4DriverInstance.__class__.__init__(self) self.set_executable(os.path.join( os.environ.get('CBIN', ''), 'truncate')) self._anomalous = False self._nres = 0 # should we do wilson scaling? self._wilson = True self._b_factor = 0.0 self._moments = None self._wilson_fit_grad = 0.0 self._wilson_fit_grad_sd = 0.0 self._wilson_fit_m = 0.0 self._wilson_fit_m_sd = 0.0 self._wilson_fit_range = None # numbers of reflections in and out, and number of absences # counted self._nref_in = 0 self._nref_out = 0 self._nabsent = 0 return def set_anomalous(self, anomalous): self._anomalous = anomalous return def set_wilson(self, wilson): '''Set the use of Wilson scaling - if you set this to False Wilson scaling will be switched off...''' self._wilson = wilson def truncate(self): '''Actually perform the truncation procedure.''' self.check_hklin() self.check_hklout() self.start() # write the harvest files in the local directory, not # in $HARVESTHOME. Though we have set this for the project # so we should be fine to just plough ahead... # self.input('usecwd') if self._anomalous: self.input('anomalous yes') else: self.input('anomalous no') if self._nres: self.input('nres %d' % self._nres) if not self._wilson: self.input('scale 1') self.close_wait() try: self.check_for_errors() self.check_ccp4_errors() except RuntimeError, e: try: os.remove(self.get_hklout()) except: pass raise RuntimeError, 'truncate failure' # parse the output for interesting things, including the # numbers of reflections in and out (isn't that a standard CCP4 # report?) and the number of absent reflections. self._nref_in, self._nref_out = self.read_nref_hklin_hklout( self.get_all_output()) # FIXME guess I should be reading this properly... self._nabsent = self._nref_in - self._nref_out for line in self.get_all_output(): if 'Least squares straight line gives' in line: list = line.replace('=', ' ').split() if not '***' in list[6]: self._b_factor = float(list[6]) else: Debug.write('no B factor available') if 'LSQ Line Gradient' in line: self._wilson_fit_grad = float(line.split()[-1]) resol_width = max(self._wilson_fit_range) - \ min(self._wilson_fit_range) if self._wilson_fit_grad > 0 and resol_width > 1.0 \ and False: raise RuntimeError, \ 'wilson plot gradient positive: %.2f' % \ self._wilson_fit_grad elif self._wilson_fit_grad > 0: Debug.write( 'Positive gradient but not much wilson plot') if 'Uncertainty in Gradient' in line: self._wilson_fit_grad_sd = float(line.split()[-1]) if 'X Intercept' in line: self._wilson_fit_m = float(line.split()[-1]) if 'Uncertainty in Intercept' in line: self._wilson_fit_m_sd = float(line.split()[-1]) if 'Resolution range' in line: self._wilson_fit_range = map(float, line.split()[-2:]) results = self.parse_ccp4_loggraph() moments = transpose_loggraph( results['Acentric Moments of E for k = 1,3,4,6,8']) # keys we want in this are "Resln_Range" "1/resol^2" and # MomentZ2. The last of these should be around two, but is # likely to be a little different to this. self._moments = moments return def get_b_factor(self): return self._b_factor def get_wilson_fit(self): return self._wilson_fit_grad, self._wilson_fit_grad_sd, \ self._wilson_fit_m, self._wilson_fit_m_sd def get_wilson_fit_range(self): return self._wilson_fit_range def get_moments(self): return self._moments def get_nref_in(self): return self._nref_in def get_nref_out(self): return self._nref_out def get_nabsent(self): return self._nabsent def read_nref_hklin_hklout(self, records): '''Look to see how many reflections came in through HKLIN, and how many went out again in HKLOUT.''' nref_in = 0 nref_out = 0 current_logical = None for record in records: if 'Logical Name' in record: current_logical = record.split()[2] assert(current_logical in ['HKLIN', 'HKLOUT', 'SYMINFO']) if 'Number of Reflections' in record: if current_logical == 'HKLIN': nref_in = int(record.split()[-1]) elif current_logical == 'HKLOUT': nref_out = int(record.split()[-1]) return nref_in, nref_out return TruncateWrapper() if __name__ == '__main__': truncate = Truncate() truncate.set_hklin(sys.argv[1]) truncate.set_hklout(sys.argv[2]) truncate.truncate() print truncate.get_nref_in(), truncate.get_nref_out(), \ truncate.get_nabsent()