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 .
1 maintainer
Metadata
1 maintainer
Release files for density-calculator 0.2.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Built distributions (wheels)
Total release size: 96.8 MB
Release files / density_calculator-0.2.1-cp312-abi3-musllinux_1_1_x86_64.whl
| Download URL | density_calculator-0.2.1-cp312-abi3-musllinux_1_1_x86_64.whl |
|---|---|
| Size | 6.6 MB |
| Tags | CPython 3.12 Linux musl 1.1+ x86-64 abi3 |
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No |
| Uploaded via |
twine/5.0.0 CPython/3.12.4
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Release files / density_calculator-0.2.1-cp312-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | density_calculator-0.2.1-cp312-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
|---|---|
| Size | 6.2 MB |
| Tags | CPython 3.12 Linux glibc 2.17+ x86-64 abi3 |
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twine/5.0.0 CPython/3.12.4
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Release files / density_calculator-0.2.1-cp312-abi3-macosx_11_0_arm64.whl
| Download URL | density_calculator-0.2.1-cp312-abi3-macosx_11_0_arm64.whl |
|---|---|
| Size | 5.6 MB |
| Tags | CPython 3.12 abi3 macOS 11.0+ ARM64 |
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twine/5.0.0 CPython/3.12.4
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Release files / density_calculator-0.2.1-cp312-abi3-macosx_10_14_x86_64.whl
| Download URL | density_calculator-0.2.1-cp312-abi3-macosx_10_14_x86_64.whl |
|---|---|
| Size | 5.9 MB |
| Tags | CPython 3.12 abi3 macOS 10.14+ x86-64 |
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twine/5.0.0 CPython/3.12.4
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Release files / density_calculator-0.2.1-cp311-cp311-musllinux_1_1_x86_64.whl
| Download URL | density_calculator-0.2.1-cp311-cp311-musllinux_1_1_x86_64.whl |
|---|---|
| Size | 6.6 MB |
| Tags | CPython 3.11 Linux musl 1.1+ x86-64 |
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Release files / density_calculator-0.2.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | density_calculator-0.2.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
|---|---|
| Size | 6.2 MB |
| Tags | CPython 3.11 Linux glibc 2.17+ x86-64 |
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twine/5.0.0 CPython/3.12.4
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Release files / density_calculator-0.2.1-cp311-cp311-macosx_11_0_arm64.whl
| Download URL | density_calculator-0.2.1-cp311-cp311-macosx_11_0_arm64.whl |
|---|---|
| Size | 5.6 MB |
| Tags | CPython 3.11 macOS 11.0+ ARM64 |
|
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Release files / density_calculator-0.2.1-cp311-cp311-macosx_10_14_x86_64.whl
| Download URL | density_calculator-0.2.1-cp311-cp311-macosx_10_14_x86_64.whl |
|---|---|
| Size | 5.9 MB |
| Tags | CPython 3.11 macOS 10.14+ x86-64 |
|
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Release files / density_calculator-0.2.1-cp310-cp310-musllinux_1_1_x86_64.whl
| Download URL | density_calculator-0.2.1-cp310-cp310-musllinux_1_1_x86_64.whl |
|---|---|
| Size | 6.6 MB |
| Tags | CPython 3.10 Linux musl 1.1+ x86-64 |
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Release files / density_calculator-0.2.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | density_calculator-0.2.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
|---|---|
| Size | 6.2 MB |
| Tags | CPython 3.10 Linux glibc 2.17+ x86-64 |
|
SHA-256 checksum How to use checksums |
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Release files / density_calculator-0.2.1-cp310-cp310-macosx_11_0_arm64.whl
| Download URL | density_calculator-0.2.1-cp310-cp310-macosx_11_0_arm64.whl |
|---|---|
| Size | 5.6 MB |
| Tags | CPython 3.10 macOS 11.0+ ARM64 |
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Release files / density_calculator-0.2.1-cp310-cp310-macosx_10_14_x86_64.whl
| Download URL | density_calculator-0.2.1-cp310-cp310-macosx_10_14_x86_64.whl |
|---|---|
| Size | 5.9 MB |
| Tags | CPython 3.10 macOS 10.14+ x86-64 |
|
SHA-256 checksum How to use checksums |
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Release files / density_calculator-0.2.1-cp39-cp39-musllinux_1_1_x86_64.whl
| Download URL | density_calculator-0.2.1-cp39-cp39-musllinux_1_1_x86_64.whl |
|---|---|
| Size | 6.6 MB |
| Tags | CPython 3.9 Linux musl 1.1+ x86-64 |
|
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Release files / density_calculator-0.2.1-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | density_calculator-0.2.1-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
|---|---|
| Size | 6.2 MB |
| Tags | CPython 3.9 Linux glibc 2.17+ x86-64 |
|
SHA-256 checksum How to use checksums |
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Release files / density_calculator-0.2.1-cp39-cp39-macosx_11_0_arm64.whl
| Download URL | density_calculator-0.2.1-cp39-cp39-macosx_11_0_arm64.whl |
|---|---|
| Size | 5.6 MB |
| Tags | CPython 3.9 macOS 11.0+ ARM64 |
|
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Release files / density_calculator-0.2.1-cp39-cp39-macosx_10_14_x86_64.whl
| Download URL | density_calculator-0.2.1-cp39-cp39-macosx_10_14_x86_64.whl |
|---|---|
| Size | 5.9 MB |
| Tags | CPython 3.9 macOS 10.14+ x86-64 |
|
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