Metadata-Version: 2.1
Name: density-calculator
Version: 0.2.1
Summary: density_calculator: Calculate mFo-DFc density with Clipper through Gemmi!
Author-Email: Jordan Dialpuri <jordan.dialpuri@york.ac.uk>
Classifier: License :: OSI Approved :: BSD License
Project-URL: Homepage, https://github.com/Dialpuri/DensityCalculator
Requires-Python: >=3.9
Requires-Dist: gemmi
Requires-Dist: numpy
Description-Content-Type: text/markdown

# 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
    recalculated_mtz: gemmi.Mtz = density_calculator.calculate(st, mtz, ["FP", "SIGFP"])

    # Transform the difference_mtz into a map for calculation use
    best_map: gemmi.FloatGrid = recalculated_mtz.transform_f_phi_to_map("FWT", "PHWT")
    
    # Transform the difference_mtz into a map for calculation use
    difference_map: gemmi.FloatGrid = recalculated_mtz.transform_f_phi_to_map("DELFWT", "PHDELWT")
    

## Development 

    pip install --no-build-isolation --config-settings=editable.rebuild=true -Cbuild-dir=build -ve .
