def test_ComplexEvolving(self): """Dock.ComplexEvolving test""" import time from Biskit.Dock import ComplexEvolving c = t.load(t.testRoot() + '/com/ref.complex') self.ce = ComplexEvolving(c.rec_model, c.lig(), c, info={'comment': 'test'}) time.sleep(2) lig = self.ce.lig().transform(MU.randomRotation(), [0, 0, 0]) self.ce2 = ComplexEvolving(self.ce.rec_model, lig, self.ce, info={'comment': 'test2'}) if self.local: print '\nGenerations: ' for x in self.ce2: print x['date'] print 'Comments: ', self.ce2.valuesOf('comment') self.assertEqual(self.ce2.valuesOf('comment'), [None, 'test', 'test2'])
def test_ComplexEvolving(self): """Dock.ComplexEvolving test""" import time from Biskit.Dock import ComplexEvolving c = t.load( t.testRoot() + '/com/ref.complex' ) self.ce= ComplexEvolving( c.rec_model, c.lig(), c, info={'comment':'test'} ) time.sleep( 2 ) lig = self.ce.lig().transform( MU.randomRotation(), [0,0,0] ) self.ce2 = ComplexEvolving( self.ce.rec_model, lig, self.ce, info={'comment':'test2'}) if self.local: print '\nGenerations: ' for x in self.ce2: print x['date'] print 'Comments: ', self.ce2.valuesOf('comment') self.assertEqual( self.ce2.valuesOf('comment'), [None, 'test', 'test2'])
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 = N.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 = N.concatenate( (r, N.transpose( [ t.tolist() ] )), 1) ## make it square result = N.concatenate( (result, N.array([[0,0,0,1]], N.Float32)), 0 ) return result
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 = N.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 = N.concatenate((r, N.transpose([t.tolist()])), 1) ## make it square result = N.concatenate((result, N.array([[0, 0, 0, 1]], N.Float32)), 0) return result
for x in self.ce2: print x['date'] print 'Comments: ', self.ce2.valuesOf('comment') self.assertEqual(self.ce2.valuesOf('comment'), [None, 'test', 'test2']) if __name__ == '__main__': import time from Biskit.Dock import ComplexEvolving c = t.load(t.testRoot() + '/com/ref.complex') ce = ComplexEvolving(c.rec_model, c.lig(), c, info={'comment': 'test'}) time.sleep(2) lig = ce.lig().transform(MU.randomRotation(), [0, 0, 0]) ce2 = ComplexEvolving(ce.rec_model, lig, ce, info={'comment': 'test2'}) print '\nGenerations: ' for x in ce2: print x['date'] print 'Comments: ', ce2.valuesOf('comment') #BT.localTest()
self.assertEqual( self.ce2.valuesOf('comment'), [None, 'test', 'test2']) if __name__ == '__main__': import time from Biskit.Dock import ComplexEvolving c = t.load( t.testRoot() + '/com/ref.complex' ) ce= ComplexEvolving( c.rec_model, c.lig(), c, info={'comment':'test'} ) time.sleep( 2 ) lig = ce.lig().transform( MU.randomRotation(), [0,0,0] ) ce2 = ComplexEvolving( ce.rec_model, lig, ce, info={'comment':'test2'}) print '\nGenerations: ' for x in ce2: print x['date'] print 'Comments: ', ce2.valuesOf('comment') #BT.localTest()