diff --git a/diffmaps.html b/diffmaps.html index f469540..bedadc4 100644 --- a/diffmaps.html +++ b/diffmaps.html @@ -35,7 +35,7 @@

Module meteor.diffmaps

Functions

-def compute_difference_map(derivative: Map, native: Map) ‑> Map +def compute_difference_map(derivative: Map, native: Map, *, check_isomorphous: bool = True) ‑> Map

Computes amplitude and phase differences between native and derivative structure factor sets.

@@ -50,6 +50,8 @@

Parameters

the derivative amplitudes, phases, uncertainties
native : Map
the native amplitudes, phases, uncertainties
+
check_isomorphous : bool
+
perform a check to ensure the two datasets are isomorphous; recommended. Default: True.

Returns

@@ -58,7 +60,7 @@

Returns

-def compute_kweighted_difference_map(derivative: Map, native: Map, *, k_parameter: float) ‑> Map +def compute_kweighted_difference_map(derivative: Map, native: Map, *, k_parameter: float, check_isomorphous: bool = True) ‑> Map

Compute k-weighted derivative - native structure factor map.

@@ -71,6 +73,8 @@

Parameters

the derivative amplitudes, phases, uncertainties
native : Map
the native amplitudes, phases, uncertainties
+
check_isomorphous : bool
+
perform a check to ensure the two datasets are isomorphous; recommended. Default: True.

Returns

@@ -109,7 +113,7 @@

Returns

0.77, 0.78, 0.79, 0.8 , 0.81, 0.82, 0.83, 0.84, 0.85, 0.86, 0.87, 0.88, 0.89, 0.9 , 0.91, 0.92, 0.93, 0.94, 0.95, 0.96, 0.97, 0.98, 0.99, 1. -])) ‑> reciprocalspaceship.dataset.DataSet +]), check_isomorphous: bool = True) ‑> reciprocalspaceship.dataset.DataSet

Compute k-weighted differences between native and derivative amplitudes and phases.

@@ -124,6 +128,8 @@

Parameters

the native amplitudes, phases, uncertainties
k_parameter_values_to_scan : np.ndarray | Sequence[float]
The values to scan to optimize the k-weighting parameter, by default is 0.00, 0.01 … 1.00
+
check_isomorphous : bool
+
perform a check to ensure the two datasets are isomorphous; recommended. Default: True.

Returns

@@ -133,12 +139,6 @@

Returns

optimized k-weighting parameter
-
-def set_common_crystallographic_metadata(map1: Map, map2: Map, *, output: Map) ‑> None -
-
-
-
@@ -160,7 +160,6 @@

Returns

  • compute_kweighted_difference_map
  • compute_kweights
  • max_negentropy_kweighted_difference_map
  • -
  • set_common_crystallographic_metadata
  • diff --git a/index.html b/index.html index 2a3ad55..989a61b 100644 --- a/index.html +++ b/index.html @@ -5,8 +5,7 @@ meteor API documentation - + @@ -26,13 +25,12 @@

    Package meteor

    -

    METEOR

    -
    +

    ☄️ METEOR

    Map Enhancement Tools for Ephemeral Occupancy Refinement

    -

    Pytest -Mypy -Ruff -codecov +

    Pytest +Mypy +Ruff +codecov GitHub Tag

    meteor is a tool for computing crystallographic difference maps.

    meteor specializes the robust identification of weak signals arising from minor but scientifically interesting populations, such as bound ligands or changes that occur in time-resolved experiments. That said, if you need an difference map, meteor can do it!

    @@ -163,7 +161,7 @@

    Sub-modules

    -
    -