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ccsb-scripps / AutoDock-Vina

AutoDock Vina
http://vina.scripps.edu
Apache License 2.0
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IndexError when using dry.py to remove the water molecules #192

Closed TANGLi83-star closed 1 year ago

TANGLi83-star commented 1 year ago

When using the dry.py, I encountered the following error, I have no idea how to solve it, please help me out. Thanks!

water grid score results [ map: receptor.W.map ] 
         [ Water  WEAK  ( -0.36 )  +  ]
         [ Water DISPLC ( -0.20 )  D  ]
         [ Water  WEAK  ( -0.34 )  +  ]
         [ Water DISPLC ( -0.20 )  D  ]
         [ Water  WEAK  ( -0.35 )  +  ]
         [ Water DISPLC ( -0.28 )  D  ]
         [ Water DISPLC ( -0.30 )  D  ]
         [ Water DISPLC ( -0.20 )  D  ]
Traceback (most recent call last):
  File "/home/u2601408/mambaforge/pkgs/adfr-suite-1.0-0/bin/dry.py", line 1194, in <module>
    harvest, affinity = getpoints(grid, coord(w), distance = 1.0) # angstroms
                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/u2601408/mambaforge/pkgs/adfr-suite-1.0-0/bin/dry.py", line 739, in getpoints
    harvesting.append( data[z,y,x] )
                       ~~~~^^^^^^^
IndexError: index 51 is out of bounds for axis 2 with size 51
domiko96 commented 1 year ago

Hey Tangli83 I encountered the same problem today. This seems to be a bug. Did you ever solve your problem?

diogomart commented 1 year ago

Fixed in #202. Thanks @domiko96 :+1: