From 7dc834626d79804af5ccc1fc9be3d193b46a2a6b Mon Sep 17 00:00:00 2001 From: James Krieger Date: Fri, 20 Oct 2023 15:10:04 +0100 Subject: [PATCH] better CC reporting --- prody/dynamics/clustenm.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/prody/dynamics/clustenm.py b/prody/dynamics/clustenm.py index 68e17bb4f..e0cbc047d 100644 --- a/prody/dynamics/clustenm.py +++ b/prody/dynamics/clustenm.py @@ -663,7 +663,7 @@ def _generate(self, confs, **kwargs): confs_centers, wei = self._filter(confs_centers, wei) LOGGER.report('Filtered centroids were generated in %.2fs.', label='_clustenm_gen') - LOGGER.info('Best CC is %f' % self._cc_prev) + LOGGER.info('Best CC is %f from %d' % (self._cc_prev, len(wei))) return confs_centers, wei @@ -1122,6 +1122,7 @@ def run(self, cutoff=15., n_modes=3, gamma=1., n_confs=50, rmsd=1.0, self._fitmap) self._scorer = ScoringFunctions() self._cc_prev = self._scorer.CCC(self._fitmap, sim_map_start) + LOGGER.info('Starting CC is %f' % self._cc_prev) LOGGER.timeit('_clustenm_overall')