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难忘_kitten木虫 (正式写手)
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[求助]
show interactions出错~~~到最后一步出错了，情何以堪
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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 ==== >>> Unable to assign HYB type to atom N ERROR ********************************************* Traceback (most recent call last): File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto result = command( *args, **kw ) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 3087, in doit self.build() File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 2910, in build self.intDescr = InteractionDescriptor(lig_atoms, macro_atoms, percentCutoff) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 49, in __init__ self.build(detect_pi=detect_pi) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 60, in build self.buildCloseContactAtoms(percentCutoff) # File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 69, in buildCloseContactAtoms self.macro_atoms, percentCutoff=percentCutoff) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\MolKit\distanceSelector.py", line 106, in select bigC = Numeric.resize(c, (lenC, lenC, 3)) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\numpy\core\fromnumeric.py", line 615, in resize a = concatenate( (a,)*n_copies) MemoryError Unable to assign HYB type to atom N ERROR ********************************************* Traceback (most recent call last): File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto result = command( *args, **kw ) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 3087, in doit self.build() File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 2910, in build self.intDescr = InteractionDescriptor(lig_atoms, macro_atoms, percentCutoff) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 49, in __init__ self.build(detect_pi=detect_pi) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 60, in build self.buildCloseContactAtoms(percentCutoff) # File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 69, in buildCloseContactAtoms self.macro_atoms, percentCutoff=percentCutoff) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\MolKit\distanceSelector.py", line 106, in select bigC = Numeric.resize(c, (lenC, lenC, 3)) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\numpy\core\fromnumeric.py", line 615, in resize a = concatenate( (a,)*n_copies) MemoryError Unable to assign HYB type to atom N ERROR ********************************************* Traceback (most recent call last): File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto result = command( *args, **kw ) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 3087, in doit self.build() File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 2910, in build self.intDescr = InteractionDescriptor(lig_atoms, macro_atoms, percentCutoff) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 49, in __init__ self.build(detect_pi=detect_pi) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 60, in build self.buildCloseContactAtoms(percentCutoff) # File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 69, in buildCloseContactAtoms self.macro_atoms, percentCutoff=percentCutoff) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\MolKit\distanceSelector.py", line 106, in select bigC = Numeric.resize(c, (lenC, lenC, 3)) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\numpy\core\fromnumeric.py", line 615, in resize a = concatenate( (a,)*n_copies) MemoryError Unable to assign HYB type to atom N ERROR ********************************************* Traceback (most recent call last): File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto result = command( *args, **kw ) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 3087, in doit self.build() File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 2910, in build self.intDescr = InteractionDescriptor(lig_atoms, macro_atoms, percentCutoff) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 49, in __init__ self.build(detect_pi=detect_pi) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 60, in build self.buildCloseContactAtoms(percentCutoff) # File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 69, in buildCloseContactAtoms self.macro_atoms, percentCutoff=percentCutoff) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\MolKit\distanceSelector.py", line 106, in select bigC = Numeric.resize(c, (lenC, lenC, 3)) File "D:\AutoDOCK\mgltools_source_1.5.6\lib\site-packages\numpy\core\fromnumeric.py", line 615, in resize a = concatenate( (a,)*n_copies) MemoryError 求看看错在哪？ |
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