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maxscheurer / pycontact

Analysis of non-covalent interactions in MD trajectories
https://pycontact.github.io/
GNU General Public License v3.0
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Issue loading topology/trajectory - BCL Error #99

Open almeida85 opened 6 months ago

almeida85 commented 6 months ago

Hello,

I installed the package and when I tried to load a topology/trajectory (both psf/dcd or tpr/xtc) I got this error with the BCL library:

BCL Error: -1 | function: AssertRead | file: bcl_source_util.cpp | line: 6477
===> Failed to read bcl::util::Implementation<bcl::descriptor::Base<chemistry::AtomConformationalInterface,float>>, error was: 0.25 could not be converted to a double
 [ in Float label for parameter: tolerance handled by bcl::io::SerializationBuiltin<double> label was: tolerance=0.25]0.1 could not be converted to a double
 [ in Float label for parameter: max_avg_clash handled by bcl::io::SerializationBuiltin<double> label was: max_avg_clash=0.1]0.01 could not be converted to a double
 [ in Float label for parameter: relative_random_dihedral_change_weight handled by bcl::io::SerializationBuiltin<double> label was: relative_random_dihedral_change_weight=0.01]
[ in label: SampleConformations(rotamer_library=bcl::chemistry::RotamerLibraryInterface,conformation_comparer=SymmetryRMSD(consider H=0,atom comparison=ElementType,bond comparison=FuzzyBondOrderAmideOrAromaticWithRingness,isomorphism limit=1000),generate_3D=1,tolerance=0.25,max_cr_iterations=2,max_avg_clash=0.1,max_iterations=200,change_chirality=0,max_conformations=200,cluster=0,relative_random_dihedral_change_weight=0.01,sample_by_parts_mdl=SampleByParts,sample_by_parts_indices="",sample_by_parts_fragments="")]Failed at reading arguments [ in StaticObject label for parameter: sampler handled by bcl::chemistry::SampleConformations label was: sampler=SampleConformations(rotamer_library=bcl::chemistry::RotamerLibraryInterface,conformation_comparer=SymmetryRMSD(consider H=0,atom comparison=ElementType,bond comparison=FuzzyBondOrderAmideOrAromaticWithRingness,isomorphism limit=1000),generate_3D=1,tolerance=0.25,max_cr_iterations=2,max_avg_clash=0.1,max_iterations=200,change_chirality=0,max_conformations=200,cluster=0,relative_random_dihedral_change_weight=0.01,sample_by_parts_mdl=SampleByParts,sample_by_parts_indices="",sample_by_parts_fragments="")]
[ in label: EntropyQHA(sampler=SampleConformations(rotamer_library=bcl::chemistry::RotamerLibraryInterface,conformation_comparer=SymmetryRMSD(consider H=0,atom comparison=ElementType,bond comparison=FuzzyBondOrderAmideOrAromaticWithRingness,isomorphism limit=1000),generate_3D=1,tolerance=0.25,max_cr_iterations=2,max_avg_clash=0.1,max_iterations=200,change_chirality=0,max_conformations=200,cluster=0,relative_random_dihedral_change_weight=0.01,sample_by_parts_mdl=SampleByParts,sample_by_parts_indices="",sample_by_parts_fragments=""),local_ensemble="",global_ensemble="")]Failed at reading arguments, exiting
Call Stack
/lib/x86_64-linux-gnu/libc.so.6: _dl_catch_exception
/lib/x86_64-linux-gnu/libc.so.6: _dl_catch_exception
/lib/x86_64-linux-gnu/libc.so.6: _dl_catch_exception
/lib/x86_64-linux-gnu/libc.so.6: _dl_catch_error
/lib/x86_64-linux-gnu/libc.so.6: dlopen
/opt/anaconda3/bin/python: _PyEval_EvalFrameDefault
/opt/anaconda3/bin/python: _PyFunction_Vectorcall
BCL Error: -1 | function: AssertRead | file: bcl_source_util.cpp | line: 6477
===> Failed to read bcl::util::Implementation<bcl::descriptor::Base<chemistry::AtomConformationalInterface,float>>, error was: 0.25 could not be converted to a double
 [ in Float label for parameter: tolerance handled by bcl::io::SerializationBuiltin<double> label was: tolerance=0.25]0.1 could not be converted to a double
 [ in Float label for parameter: max_avg_clash handled by bcl::io::SerializationBuiltin<double> label was: max_avg_clash=0.1]0.01 could not be converted to a double
 [ in Float label for parameter: relative_random_dihedral_change_weight handled by bcl::io::SerializationBuiltin<double> label was: relative_random_dihedral_change_weight=0.01]
[ in label: SampleConformations(rotamer_library=bcl::chemistry::RotamerLibraryInterface,conformation_comparer=SymmetryRMSD(consider H=0,atom comparison=ElementType,bond comparison=FuzzyBondOrderAmideOrAromaticWithRingness,isomorphism limit=1000),generate_3D=1,tolerance=0.25,max_cr_iterations=2,max_avg_clash=0.1,max_iterations=200,change_chirality=0,max_conformations=200,cluster=0,relative_random_dihedral_change_weight=0.01,sample_by_parts_mdl=SampleByParts,sample_by_parts_indices="",sample_by_parts_fragments="")]Failed at reading arguments [ in StaticObject label for parameter: sampler handled by bcl::chemistry::SampleConformations label was: sampler=SampleConformations(rotamer_library=bcl::chemistry::RotamerLibraryInterface,conformation_comparer=SymmetryRMSD(consider H=0,atom comparison=ElementType,bond comparison=FuzzyBondOrderAmideOrAromaticWithRingness,isomorphism limit=1000),generate_3D=1,tolerance=0.25,max_cr_iterations=2,max_avg_clash=0.1,max_iterations=200,change_chirality=0,max_conformations=200,cluster=0,relative_random_dihedral_change_weight=0.01,sample_by_parts_mdl=SampleByParts,sample_by_parts_indices="",sample_by_parts_fragments="")]
[ in label: EntropyQHA(sampler=SampleConformations(rotamer_library=bcl::chemistry::RotamerLibraryInterface,conformation_comparer=SymmetryRMSD(consider H=0,atom comparison=ElementType,bond comparison=FuzzyBondOrderAmideOrAromaticWithRingness,isomorphism limit=1000),generate_3D=1,tolerance=0.25,max_cr_iterations=2,max_avg_clash=0.1,max_iterations=200,change_chirality=0,max_conformations=200,cluster=0,relative_random_dihedral_change_weight=0.01,sample_by_parts_mdl=SampleByParts,sample_by_parts_indices="",sample_by_parts_fragments=""),local_ensemble="",global_ensemble="")]Failed at reading arguments, exiting

Any help will be appreciated.

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