Source Code for Module Chem.FeatMaps.FeatMapPoint

  1  # $Id: FeatMapPoint.py 746 2008-07-07 13:21:24Z glandrum $ 
  2  # 
  3  # Copyright (C) 2006 Greg Landrum 
  4  # 
  5  #   @@ All Rights Reserved  @@ 
  6  # 
  7  import Geometry 
  8  import Chem 
  9  from Chem import ChemicalFeatures 
 10   
 11 -class FeatMapPoint(ChemicalFeatures.FreeChemicalFeature): 
 12    weight=0.0 
 13    featDirs = None 
 14 -  def __init__(self,*args,**kwargs): 
 15      ChemicalFeatures.FreeChemicalFeature.__init__(self,*args,**kwargs) 
 16      self.featDirs=[] 
 17   
 18 -  def initFromFeat(self,feat): 
 19      """ 
 20   
 21      >>> sfeat = ChemicalFeatures.FreeChemicalFeature('Aromatic','Foo',Geometry.Point3D(0,0,0)) 
 22      >>> fmp = FeatMapPoint() 
 23      >>> fmp.initFromFeat(sfeat) 
 24      >>> fmp.GetFamily()==sfeat.GetFamily() 
 25      True 
 26      >>> fmp.GetType()==sfeat.GetType() 
 27      True 
 28      >>> list(fmp.GetPos()) 
 29      [0.0, 0.0, 0.0] 
 30      >>> fmp.featDirs == [] 
 31      True 
 32   
 33      >>> sfeat.featDirs = [Geometry.Point3D(1.0,0,0)] 
 34      >>> fmp.initFromFeat(sfeat) 
 35      >>> len(fmp.featDirs) 
 36      1 
 37   
 38      """ 
 39      self.SetFamily(feat.GetFamily()) 
 40      self.SetType(feat.GetType()) 
 41      self.SetPos(feat.GetPos()) 
 42      if hasattr(feat,'featDirs'): 
 43        self.featDirs = feat.featDirs[:] 
 44   
 45   
 46 -  def GetDist2(self,other): 
 47      """ 
 48   
 49      >>> sfeat = ChemicalFeatures.FreeChemicalFeature('Aromatic','Foo',Geometry.Point3D(0,0,0)) 
 50      >>> fmp = FeatMapPoint() 
 51      >>> fmp.initFromFeat(sfeat) 
 52      >>> fmp.GetDist2(sfeat) 
 53      0.0 
 54      >>> sfeat.SetPos(Geometry.Point3D(2,0,0)) 
 55      >>> fmp.GetDist2(sfeat) 
 56      4.0 
 57      """ 
 58      return (self.GetPos()-other.GetPos()).LengthSq() 
 59   
 60 -  def GetDirMatch(self,other,useBest=True): 
 61      """ 
 62   
 63      >>> sfeat = ChemicalFeatures.FreeChemicalFeature('Aromatic','Foo',Geometry.Point3D(0,0,0)) 
 64      >>> fmp = FeatMapPoint() 
 65      >>> fmp.initFromFeat(sfeat) 
 66      >>> fmp.GetDirMatch(sfeat) 
 67      1.0 
 68   
 69      >>> sfeat.featDirs=[Geometry.Point3D(0,0,1),Geometry.Point3D(0,0,-1)] 
 70      >>> fmp.featDirs=[Geometry.Point3D(0,0,1),Geometry.Point3D(1,0,0)] 
 71      >>> fmp.GetDirMatch(sfeat) 
 72      1.0 
 73      >>> fmp.GetDirMatch(sfeat,useBest=True) 
 74      1.0 
 75      >>> fmp.GetDirMatch(sfeat,useBest=False) 
 76      0.0 
 77   
 78      >>> sfeat.featDirs=[Geometry.Point3D(0,0,1)] 
 79      >>> fmp.GetDirMatch(sfeat,useBest=False) 
 80      0.5 
 81   
 82      >>> sfeat.featDirs=[Geometry.Point3D(0,0,1)] 
 83      >>> fmp.featDirs=[Geometry.Point3D(0,0,-1)] 
 84      >>> fmp.GetDirMatch(sfeat) 
 85      -1.0 
 86      >>> fmp.GetDirMatch(sfeat,useBest=False) 
 87      -1.0 
 88   
 89   
 90      """ 
 91      if not self.featDirs or not other.featDirs: 
 92        return 1.0 
 93   
 94      if not useBest: 
 95        accum = 0.0 
 96      else: 
 97        accum = -100000.0 
 98      for sDir in self.featDirs: 
 99        for oDir in other.featDirs: 
100          d = sDir.DotProduct(oDir) 
101          if useBest: 
102            if d>accum: 
103              accum=d 
104          else: 
105            accum += d 
106   
107      if not useBest: 
108        accum /= len(self.featDirs)*len(other.featDirs) 
109   
110      return accum 
111   
112  #------------------------------------ 
113  # 
114  #  doctest boilerplate 
115  # 
116 -def _test(): 
117    import doctest,sys 
118    return doctest.testmod(sys.modules["__main__"]) 
119   
120  if __name__ == '__main__': 
121    import sys 
122    failed,tried = _test() 
123    sys.exit(failed) 
124