From 130b66705567e1530aec9e1e9e69262b070b766c Mon Sep 17 00:00:00 2001 From: Jon Agirre Date: Thu, 19 Sep 2024 17:53:25 +0100 Subject: [PATCH] Added some last minute changes --- src/iris_validation/graphics/panel.py | 4 +- tests/test_other.py | 27 + .../1m1d_noCOV_noMP_noRamaZ_mpro.html | 387 + .../1m1d_noCOV_noMP_noRamaZ_mpro.json | 6898 + .../1m1d_noCOV_noMP_noRamaZ_spro.html | 387 + .../1m1d_noCOV_noMP_noRamaZ_spro.json | 6898 + .../2m0d_noCOV_noMP_noRamaZ_mpro.html | 387 + .../2m0d_noCOV_noMP_noRamaZ_mpro.json | 13674 + ...2m2d_16chains_noCOV_noMP_noRamaZ_spro.html | 387 + ...2m2d_16chains_noCOV_noMP_noRamaZ_spro.json | 238226 +++++++++++++++ .../2m2d_noCOV_noMP_RamaZ_mpro.html | 387 + .../2m2d_noCOV_noMP_RamaZ_mpro.json | 13674 + .../2m2d_noCOV_noMP_noRamaZ_mpro.html | 387 + .../2m2d_noCOV_noMP_noRamaZ_mpro.json | 13674 + .../acnr_noCOV_noMP_noRamaZ_spro.html | 387 + .../acnr_noCOV_noMP_noRamaZ_spro.json | 8070 + .../test_2m2d_noCOV_MP_noRamaZ_spro.html | 387 + .../test_2m2d_noCOV_MP_noRamaZ_spro.json | 13674 + 18 files changed, 317914 insertions(+), 1 deletion(-) create mode 100644 tests/test_other.py create mode 100644 tests/test_output/1m1d_noCOV_noMP_noRamaZ_mpro.html create mode 100644 tests/test_output/1m1d_noCOV_noMP_noRamaZ_mpro.json create mode 100644 tests/test_output/1m1d_noCOV_noMP_noRamaZ_spro.html create mode 100644 tests/test_output/1m1d_noCOV_noMP_noRamaZ_spro.json create mode 100644 tests/test_output/2m0d_noCOV_noMP_noRamaZ_mpro.html create mode 100644 tests/test_output/2m0d_noCOV_noMP_noRamaZ_mpro.json create mode 100644 tests/test_output/2m2d_16chains_noCOV_noMP_noRamaZ_spro.html create mode 100644 tests/test_output/2m2d_16chains_noCOV_noMP_noRamaZ_spro.json create mode 100644 tests/test_output/2m2d_noCOV_noMP_RamaZ_mpro.html create mode 100644 tests/test_output/2m2d_noCOV_noMP_RamaZ_mpro.json create mode 100644 tests/test_output/2m2d_noCOV_noMP_noRamaZ_mpro.html create mode 100644 tests/test_output/2m2d_noCOV_noMP_noRamaZ_mpro.json create mode 100644 tests/test_output/acnr_noCOV_noMP_noRamaZ_spro.html create mode 100644 tests/test_output/acnr_noCOV_noMP_noRamaZ_spro.json create mode 100644 tests/test_output/test_2m2d_noCOV_MP_noRamaZ_spro.html create mode 100644 tests/test_output/test_2m2d_noCOV_MP_noRamaZ_spro.json diff --git a/src/iris_validation/graphics/panel.py b/src/iris_validation/graphics/panel.py index 6f48eee..2993ccf 100644 --- a/src/iris_validation/graphics/panel.py +++ b/src/iris_validation/graphics/panel.py @@ -266,13 +266,15 @@ def _draw(self): font_family='Arial')) self.dwg.add(self.dwg.text(text=self.custom_labels['Previous'], - insert=(chain_view_bounds[2]-215, chain_view_bounds[1]+20), + insert=(chain_view_bounds[2]-210, chain_view_bounds[1]+20), font_size=16, + style='text-align: right;', font_family='Arial')) self.dwg.add(self.dwg.text(text=self.custom_labels['Latest'], insert=(chain_view_bounds[2]-55, chain_view_bounds[1]+20), font_size=16, + style='text-align: left;', font_family='Arial')) if self.num_models > 1: diff --git a/tests/test_other.py b/tests/test_other.py new file mode 100644 index 0000000..bde76ad --- /dev/null +++ b/tests/test_other.py @@ -0,0 +1,27 @@ +import os +import time +import pytest +import importlib +from os import path + +INPUT_DIR = './tests/test_data/KSWdata/' +OUTPUT_DIR = './tests/test_output/' + '{suffix}' + +DATASET1_PATH = str(os.path.join(INPUT_DIR, "acnr")) + '{suffix}' + + +def test_acnr_noCOV_noMP_noRamaZ_spro (): + import iris_validation as iris + importlib.reload(iris) + job_name = "acnr_noCOV_noMP_noRamaZ_spro" + iris.generate_report(latest_model_path=DATASET1_PATH.format(suffix='.pdb'), + latest_reflections_path=DATASET1_PATH.format(suffix='_refined.mtz'), + previous_model_path=DATASET1_PATH.format(suffix='_refined.pdb'), + previous_reflections_path=DATASET1_PATH.format(suffix='_refined.mtz'), + output_dir=OUTPUT_DIR.format(suffix=""), + run_covariance=False, + run_molprobity=False, + calculate_rama_z=False, + multiprocessing=False, + output_name_prefix=job_name) + assert path.exists(OUTPUT_DIR.format(suffix=job_name) + ".html") \ No newline at end of file diff --git a/tests/test_output/1m1d_noCOV_noMP_noRamaZ_mpro.html b/tests/test_output/1m1d_noCOV_noMP_noRamaZ_mpro.html new file mode 100644 index 0000000..65dea6d --- /dev/null +++ b/tests/test_output/1m1d_noCOV_noMP_noRamaZ_mpro.html @@ -0,0 +1,387 @@ + + + + + Iris Report + + + ChainAmino acidABModel versionPreviousLatestRota.Rama.Avg. BMax. 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