MDAnalysis DCD 文件不存在错误解决方法
/media/sun/yingpan/linux/SRB/2022Funclib/2022.5.13MD/N96S-A271E-F274Y-F308G/correlationplus/lib/python3.9/site-packages/MDAnalysis/topology/PDBParser.py:328: UserWarning: Element information is missing, elements attribute will not be populated. If needed these can be guessed using MDAnalysis.topology.guessers.
warnings.warn('Element information is missing, elements attribute '
Traceback (most recent call last):
File '/media/sun/yingpan/linux/SRB/2022Funclib/2022.5.13MD/N96S-A271E-F274Y-F308G/correlationplus/bin/correlationplus', line 8, in <module>
sys.exit(main())
File '/media/sun/yingpan/linux/SRB/2022Funclib/2022.5.13MD/N96S-A271E-F274Y-F308G/correlationplus/lib/python3.9/site-packages/correlationplus/scripts/correlationplus.py', line 103, in main
calculateApp()
File '/media/sun/yingpan/linux/SRB/2022Funclib/2022.5.13MD/N96S-A271E-F274Y-F308G/correlationplus/lib/python3.9/site-packages/correlationplus/scripts/calculate.py', line 286, in calculateApp
calcMDnDCC(pdb_file, trj_file,
File '/media/sun/yingpan/linux/SRB/2022Funclib/2022.5.13MD/N96S-A271E-F274Y-F308G/correlationplus/lib/python3.9/site-packages/correlationplus/calculate.py', line 192, in calcMDnDCC
universe = mda.Universe(topology, trajectory)
File '/media/sun/yingpan/linux/SRB/2022Funclib/2022.5.13MD/N96S-A271E-F274Y-F308G/correlationplus/lib/python3.9/site-packages/MDAnalysis/core/universe.py', line 365, in __init__
self.load_new(coordinates, format=format, in_memory=in_memory,
File '/media/sun/yingpan/linux/SRB/2022Funclib/2022.5.13MD/N96S-A271E-F274Y-F308G/correlationplus/lib/python3.9/site-packages/MDAnalysis/core/universe.py', line 565, in load_new
self.trajectory = reader(filename, format=format, **kwargs)
File '/media/sun/yingpan/linux/SRB/2022Funclib/2022.5.13MD/N96S-A271E-F274Y-F308G/correlationplus/lib/python3.9/site-packages/MDAnalysis/lib/util.py', line 2495, in wrapper
return func(self, *args, **kwargs)
File '/media/sun/yingpan/linux/SRB/2022Funclib/2022.5.13MD/N96S-A271E-F274Y-F308G/correlationplus/lib/python3.9/site-packages/MDAnalysis/coordinates/DCD.py', line 137, in __init__
self._file = DCDFile(self.filename)
File 'MDAnalysis/lib/formats/libdcd.pyx', line 220, in MDAnalysis.lib.formats.libdcd.DCDFile.__cinit__
File 'MDAnalysis/lib/formats/libdcd.pyx', line 307, in MDAnalysis.lib.formats.libdcd.DCDFile.open
OSError: DCD file does not exist
Exception ignored in: <function ReaderBase.__del__ at 0x14962091d8b0>
Traceback (most recent call last):
File '/media/sun/yingpan/linux/SRB/2022Funclib/2022.5.13MD/N96S-A271E-F274Y-F308G/correlationplus/lib/python3.9/site-packages/MDAnalysis/coordinates/base.py', line 1403, in __del__
self.close()
File '/media/sun/yingpan/linux/SRB/2022Funclib/2022.5.13MD/N96S-A271E-F274Y-F308G/correlationplus/lib/python3.9/site-packages/MDAnalysis/coordinates/DCD.py', line 167, in close
self._file.close()
AttributeError: 'DCDReader' object has no attribute '_file'
这都是在干嘛
如何解决内容:根据错误提示,问题出现在打开DCD文件时文件不存在。解决方法是确保DCD文件存在于指定的路径中。您可以检查路径是否正确,或者尝试使用绝对路径来打开DCD文件。
原文地址: https://www.cveoy.top/t/topic/fUxl 著作权归作者所有。请勿转载和采集!