Commands for ChimeraX & DiffFit on Win

Split chains and simulate maps

runscript "D:\GIT\DiffFit\src\split_chains.py" "D:\GIT\DiffFit\case_study_data\8SMK_composite\8smk.cif" "D:\GIT\DiffFit\case_study_data\8SMK_composite\subunits_cif" 3.5 0.835

runscript "D:\GIT\DiffFit\src\split_chains.py" "D:\GIT\DiffFit\case_study_data\7QIZ\7qiz.cif" "D:\GIT\DiffFit\case_study_data\7QIZ\subunits" 5.0 0.83

runscript "D:\GIT\DiffFit\src\convert2numpy.py" "D:\GIT\DiffFit\case_study_data\7QIZ\emd_14004.map"

Split and combine chains

split #7 chains

combine #1,3,5,2,4,6 modelId 7 name fit_8smk

Run DiffFit on Windows command line

D:\GIT\DiffFit\.venv\Scripts\activate

python D:\GIT\DiffFit\src\DiffAtomComp.py --target_vol D:\GIT\DiffFitStar\demo\5wvi\6693_seg\emd_6693_region_4208.mrc  --target_surface_threshold 0.3  --structures_dir D:\GIT\DiffFitStar\demo\5wvi\AF_input --out_dir D:\GIT\DiffFitStar\demo\5wvi\DF_torch_profile --out_dir_exist_ok True --N_shifts 30 --device cuda
Time elapsed:  0:01:01.310252

python -m torch.utils.bottleneck D:\GIT\DiffFit\src\DiffAtomComp.py --target_vol D:\GIT\DiffFitStar\demo\5wvi\6693_seg\emd_6693_region_4208.mrc  --target_surface_threshold 0.3  --structures_dir D:\GIT\DiffFitStar\demo\5wvi\AF_input --out_dir D:\GIT\DiffFitStar\demo\5wvi\DF_torch_profile --out_dir_exist_ok True --N_shifts 30 --device cuda