density_calculator: Calculate mFo-DFc density with Clipper through Gemmi!
Project description
Density Calculator
Density Calculator is a library for calculating a $mFo-DFc$ maps from gemmi
in-memory objects.
Installation
pip install density_calculator
Usage
Function Signature:
density_calculator.calculate(structure: gemmi.Structure, mtz: gemmi.Mtz, column_names: List[str]) -> gemmi.Mtz
Example Use:
import density_calculator
import gemmi
mtz: gemmi.Mtz = gemmi.read_mtz_file("reflections.mtz")
st: gemmi.Structure = gemmi.read_structure("model.pdb")
# Calculate the difference map using density_calculator
difference_mtz: gemmi.Mtz = density_calculator.calculate(st, mtz, ["FP", "SIGFP"])
# Transform the difference_mtz into a map for calculation use
difference_map: gemmi.FloatGrid = difference_mtz.transform_f_phi_to_map("DELFWT", "PHDELWT")
Development
pip install --no-build-isolation --config-settings=editable.rebuild=true -Cbuild-dir=build -ve .
Project details
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density-calculator-0.0.1.tar.gz
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