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ANM problem #30

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Raymundo-cj opened this issue Nov 6, 2024 · 0 comments
Open

ANM problem #30

Raymundo-cj opened this issue Nov 6, 2024 · 0 comments

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@Raymundo-cj
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Hello,
When I used ANM <options> --pdb <pdb file> --atomType <atom type> created three matrixs, but than run
meanSquareFluctuations.py <options> --pdb <PDB file> --wMatrix <text file> --vtMatrix <text file> --atomType <string>
it showed a wrong:
Selecting modes Parsing VT_Matrix Calculating Transpose of VT Calculating MSF across all modes Calculating MSF across modes specific modes Traceback (most recent call last): File "/public/home/s20223010039/caojian/soft/MODE-TASK/meanSquareFluctuations.py", line 337, in <module> main(args) File "/public/home/s20223010039/caojian/soft/MODE-TASK/meanSquareFluctuations.py", line 280, in main calcMSF(pdb1,pdb1_residues,protein_name1,wMatrix1,vtMatrix1,mode_range,specificResidues,atomT) File "/public/home/s20223010039/caojian/soft/MODE-TASK/meanSquareFluctuations.py", line 168, in calcMSF trace_c = np.zeros((total_modes / 3, total_modes / 3)) TypeError: 'float' object cannot be interpreted as an integer
i donot the reason, how can I solve it.
my system is ubuntu, and i install it by conda, python=3.6

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