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[ÇóÖú] ÐÂÊÖ¹ØÓÚautodock×¼±¸ligand·Ö×Óʱ³öÏÖµÄÎÊÌâ ÒÑÓÐ1È˲ÎÓë

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Python 2.5.2 (r252:60911, Feb 21 2008, 13:11:45) [MSC v.1310 32 bit (Intel)] on win32
Type "copyright", "credits" or "license()" for more information.

    ****************************************************************
    Personal firewall software may warn about the connection IDLE
    makes to its subprocess using this computer's internal loopback
    interface.  This connection is not visible on any external
    interface and no data is sent to or received from the Internet.
    ****************************************************************
   
IDLE 1.2.2      ==== No Subprocess ====
>>> 02: :CYS1:HT2 and 02: :CYS1:HT3 have the same coordinates
ERROR *********************************************
Traceback (most recent call last):
  File "C:\Python25\Lib\site-packages\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
    result = command( *args, **kw )
  File "C:\Python25\Lib\site-packages\lib\site-packages\AutoDockTools\autotorsCommands.py", line 1008, in doit
    initLPO4(mol, cleanup=cleanup)
  File "C:\Python25\Lib\site-packages\lib\site-packages\AutoDockTools\autotorsCommands.py", line 292, in initLPO4
    root=root, outputfilename=outputfilename, cleanup=cleanup)
  File "C:\Python25\Lib\site-packages\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 1019, in __init__
    detect_bonds_between_cycles=detect_bonds_between_cycles)
  File "C:\Python25\Lib\site-packages\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 768, in __init__
    delete_single_nonstd_residues=False)
  File "C:\Python25\Lib\site-packages\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 143, in __init__
    self.addCharges(mol, charges_to_add)
  File "C:\Python25\Lib\site-packages\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 229, in addCharges
    chargeCalculator.addCharges(mol.allAtoms)
  File "C:\Python25\Lib\site-packages\lib\site-packages\MolKit\chargeCalculator.py", line 80, in addCharges
    babel.assignHybridization(atoms)
  File "C:\Python25\Lib\site-packages\lib\site-packages\PyBabel\atomTypes.py", line 137, in assignHybridization
    self.valence_two()
  File "C:\Python25\Lib\site-packages\lib\site-packages\PyBabel\atomTypes.py", line 266, in valence_two
    angle1 = bond_angle(k.coords, a.coords, l.coords)
  File "C:\Python25\Lib\site-packages\lib\site-packages\PyBabel\util.py", line 47, in bond_angle
    raise ZeroDivisionError("Input used:", a, b, c)
ZeroDivisionError: ('Input used:', [-11.763, 0.56000000000000005, -0.13400000000000001], [-11.365, 1.5389999999999999, -0.16600000000000001], [-11.365, 1.5389999999999999, -0.16600000000000001])
02: :CYS1:HT2 and 02: :CYS1:HT3 have the same coordinates
ERROR *********************************************
Traceback (most recent call last):
  File "C:\Python25\Lib\site-packages\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
    result = command( *args, **kw )
  File "C:\Python25\Lib\site-packages\lib\site-packages\AutoDockTools\autotorsCommands.py", line 1008, in doit
    initLPO4(mol, cleanup=cleanup)
  File "C:\Python25\Lib\site-packages\lib\site-packages\AutoDockTools\autotorsCommands.py", line 292, in initLPO4
    root=root, outputfilename=outputfilename, cleanup=cleanup)
  File "C:\Python25\Lib\site-packages\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 1019, in __init__
    detect_bonds_between_cycles=detect_bonds_between_cycles)
  File "C:\Python25\Lib\site-packages\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 768, in __init__
    delete_single_nonstd_residues=False)
  File "C:\Python25\Lib\site-packages\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 143, in __init__
    self.addCharges(mol, charges_to_add)
  File "C:\Python25\Lib\site-packages\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 229, in addCharges
    chargeCalculator.addCharges(mol.allAtoms)
  File "C:\Python25\Lib\site-packages\lib\site-packages\MolKit\chargeCalculator.py", line 80, in addCharges
    babel.assignHybridization(atoms)
  File "C:\Python25\Lib\site-packages\lib\site-packages\PyBabel\atomTypes.py", line 137, in assignHybridization
    self.valence_two()
  File "C:\Python25\Lib\site-packages\lib\site-packages\PyBabel\atomTypes.py", line 266, in valence_two
    angle1 = bond_angle(k.coords, a.coords, l.coords)
  File "C:\Python25\Lib\site-packages\lib\site-packages\PyBabel\util.py", line 47, in bond_angle
    raise ZeroDivisionError("Input used:", a, b, c)
ZeroDivisionError: ('Input used:', [-11.763, 0.56000000000000005, -0.13400000000000001], [-11.365, 1.5389999999999999, -0.16600000000000001], [-11.365, 1.5389999999999999, -0.16600000000000001])
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lynch627

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ÔÂÖ»À¶: ½ð±Ò+1, ¹ÄÀø½»Á÷£¡ 2014-07-08 15:53:52
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2Â¥: Originally posted by lynch627 at 2014-06-29 11:28:57
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3Â¥2014-06-29 20:49:19
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