Package csb :: Package apps :: Module bfit |
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# Source Code for Module csb.apps.bfit

      1  """
      2  Python application for robust structure superposition of two structures.
      3  bfit models non-rigid displacements in protein ensembles with outlier-tolerant
      4  probability distributions.
      5  """
      6  import numpy
      7
      8  import csb.apps
      9  import csb.bio.utils
     10
     11  from csb.bio.io.wwpdb import LegacyStructureParser
     12  from csb.bio.sequence import SequenceAlignment
     13
     14
     15 -class ExitCodes(csb.apps.ExitCodes):
     16      IO_ERROR = 2
     17      INPUT_ERROR = 3
     18
     19 -class AppRunner(csb.apps.AppRunner):
     20
     21      @property
     22 -    def target(self):
     23          return BFitApp
     24
     25 -    def command_line(self):
     26
     27          cmd = csb.apps.ArgHandler(self.program, __doc__)
     28
     29          # Input structures
     30          cmd.add_positional_argument('pdb1', str,
     31                                      'full path to the first structure')
     32
     33          cmd.add_positional_argument('pdb2', str,
     34                                      'full path to the second structure')
     35
     36          # Optional arguments
     37          cmd.add_scalar_option('chain1', 'c', str,
     38                                'Chain of the first structure',
     39                                default='A')
     40
     41          cmd.add_scalar_option('chain2', 'd', str,
     42                                'Chain of the second structure',
     43                                default='A')
     44
     45          cmd.add_scalar_option('scalemixture', 's', str,
     46                                'Scale mixture distribution',
     47                                default='student',
     48                                choices=['student', 'k'])
     49
     50
     51          cmd.add_scalar_option('alignment', 'a', str,
     52                                'Alignment in fasta format defining equivalent positions\n'
     53                                + 'Assumes that chain1 is the first sequence of '
     54                                + 'the alignment and chain2 the second sequence')
     55
     56          cmd.add_scalar_option('outfile', 'o', str,
     57                                'file to which the rotated second ' +
     58                                'structure will be written',
     59                                default='bfit.pdb')
     60
     61          cmd.add_scalar_option('niter', 'n', int,
     62                                'Number of optimization steps',
     63                                default=200)
     64
     65          cmd.add_boolean_option('em', None,
     66                                 'Use the EM algorithm for optimsation',
     67                                 default = False)
     68
     69          return cmd
     70
     71
     72
     73 -class BFitApp(csb.apps.Application):
     74      """
     75      Python application for robust structure superposition of two protein structures
     76      """
     77
     78 -    def main(self):
     79          try:
     80              parser = LegacyStructureParser(self.args.pdb1)
     81              r = parser.parse()
     82
     83              parser = LegacyStructureParser(self.args.pdb2)
     84              m = parser.parse()
     85          except IOError as e:
     86              self.exit('PDB file parsing failed\n' + str(e.value), ExitCodes.IO_ERROR)
     87
     88          X = numpy.array(r[self.args.chain1].get_coordinates(['CA'], True))
     89          Y = numpy.array(m[self.args.chain2].get_coordinates(['CA'], True))
     90
     91          if self.args.alignment is not None:
     92              align = SequenceAlignment.parse(file(self.args.alignment).read())
     93              align = align[:2, :]
     94
     95              matches = []
     96              for i in range(1, align.length + 1):
     97                  if not align.gap_at(i):
     98                      matches.append([align.columns[i][0].rank - 1,
     99                                      align.columns[i][1].rank - 1])
    100              matches = numpy.array(matches)
    101              X = X[matches[:, 0], :]
    102              Y = Y[matches[:, 1], :]
    103
    104
    105          if len(X) != len(Y):
    106              self.exit('Structures are of different lengths,' +
    107                        ' please specify an alignment',
    108                        ExitCodes.INPUT_ERROR)
    109
    110          R, t = csb.bio.utils.bfit(X, Y, self.args.niter,
    111                  self.args.scalemixture, self.args.em)
    112
    113          m.transform(R, t)
    114          m.to_pdb(self.args.outfile)
    115
    116
    117
    118  if __name__ == '__main__':
    119      AppRunner().run()
    120