Improve logger information

martimunicoy · Nov 27, 2020 · d05717a · d05717a
1 parent a81f60a
commit d05717a
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Showing 3 changed files with 18 additions and 2 deletions.
diff --git a/peleffy/forcefield/selectors.py b/peleffy/forcefield/selectors.py
@@ -47,6 +47,10 @@ def get_by_name(self, forcefield_name):
         >>> openff = selector.get_by_name('openff_unconstrained-1.2.1.offxml')
 
         """
+        from peleffy.utils import Logger
+
+        log = Logger()
+        log.info(' - Loading \'{}\''.format(forcefield_name))
 
         from .forcefield import (OpenForceField, OPLS2005ForceField)
 

diff --git a/peleffy/main.py b/peleffy/main.py
@@ -162,11 +162,18 @@ def run_peleffy(pdb_file,
     rotamer_library.to_file(output_handler.get_rotamer_library_path())
 
     # Parameterize molecule with the selected force field
+    log.info(' - Parameterizing molecule')
     parameters = forcefield.parameterize(molecule,
                                          charge_method=charge_method)
 
     # Generate the molecular topology
     topology = Topology(molecule, parameters)
+    log.info(' - Parameterization results:')
+    log.info('   - {} atoms'.format(len(topology.atoms)))
+    log.info('   - {} bonds'.format(len(topology.bonds)))
+    log.info('   - {} torsions'.format(len(topology.angles)))
+    log.info('   - {} propers'.format(len(topology.propers)))
+    log.info('   - {} impropers'.format(len(topology.impropers)))
 
     # Generate the impact template
     impact = Impact(topology)
@@ -177,7 +184,12 @@ def run_peleffy(pdb_file,
         solvent = OBC2(topology)
         solvent.to_file(output_handler.get_solvent_template_path())
 
-    log.info(' - All files were generated successfully')
+    log.info(' - All files were generated successfully:')
+    log.info('   - {}'.format(output_handler.get_rotamer_library_path()))
+    log.info('   - {}'.format(output_handler.get_impact_template_path()))
+    if with_solvent:
+        log.info('   - {}'.format(output_handler.get_solvent_template_path()))
+
     log.info('-' * 60)
 
 

diff --git a/peleffy/solvent/solvent.py b/peleffy/solvent/solvent.py
@@ -113,7 +113,7 @@ def _initialize_from_topology(self):
         molecular Topology.
         """
         logger = Logger()
-        logger.info(' - Loading solvent parameters')
+        logger.info(' - Generating solvent parameters')
 
         from peleffy.utils.toolkits import OpenForceFieldToolkitWrapper