Updated attack and badges

ss0832 · May 12, 2020 · a6dd539 · a6dd539
1 parent 658bc27
commit a6dd539
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Showing 4 changed files with 4 additions and 15 deletions.
diff --git a/README.md b/README.md
@@ -1,4 +1,4 @@
-[![DOI](https://zenodo.org/badge/196085570.svg)](https://zenodo.org/badge/latestdoi/196085570) [![Build Status](https://travis-ci.org/duartegroup/autodE.svg?branch=joseph)](https://travis-ci.org/duartegroup/autodE) [![codecov](https://codecov.io/gh/duartegroup/autodE/branch/joseph/graph/badge.svg)](https://codecov.io/gh/duartegroup/autodE/branch/joseph) [![License: MIT](https://img.shields.io/badge/License-MIT-blue.svg)](https://opensource.org/licenses/MIT)
+[![DOI](https://zenodo.org/badge/196085570.svg)](https://zenodo.org/badge/latestdoi/196085570) [![Build Status](https://travis-ci.org/duartegroup/autodE.svg?branch=master)](https://travis-ci.org/duartegroup/autodE) [![codecov](https://codecov.io/gh/duartegroup/autodE/branch/master/graph/badge.svg)](https://codecov.io/gh/duartegroup/autodE/branch/master) [![License: MIT](https://img.shields.io/badge/License-MIT-blue.svg)](https://opensource.org/licenses/MIT)
 
 ![alt text](autode/common/llogo.png)
 ***

diff --git a/autode/substitution.py b/autode/substitution.py
@@ -82,7 +82,7 @@ def get_substitution_centres(reactant, bond_rearrangement, shift_factor):
     return subst_centers
 
 
-def attack_cost(reactant, subst_centres, attacking_mol_idx, a=1.0, b=1.0, c=10.0, d=1.0):
+def attack_cost(reactant, subst_centres, attacking_mol_idx, a=1.0, b=1.0, c=1.0, d=10.0):
     """
     Calculate the 'attack cost' for a molecule attacking in e.g. a substitution or elimination reaction.
 
@@ -145,4 +145,3 @@ def get_cost_rotate_translate(x, reactant, subst_centres, attacking_mol_idx):
     moved_reactant.rotate_mol(axis=x[7:10], theta=x[10], mol_index=attacking_mol_idx)
 
     return attack_cost(moved_reactant, subst_centres, attacking_mol_idx)
-
diff --git a/examples/carbonyl/carbonyl.py b/examples/carbonyl/carbonyl.py
diff --git a/tests/test_attack.py b/tests/test_attack.py
@@ -48,5 +48,5 @@ def test_attack():
     cost_trans_rot = get_cost_rotate_translate(x=np.array(x), reactant=reactant, subst_centres=[subst_centre],
                                                attacking_mol_idx=0)
 
-    # Requires a=1, b=1, c=10, d=1 in the attack_cost() called by get_cost_rotate_translate()
-    assert np.abs(cost_trans_rot - 2.919) < 1E-3
+    # Requires a=1, b=1, c=1, d=10 in the attack_cost() called by get_cost_rotate_translate()
+    assert np.abs(cost_trans_rot - 3.5072) < 1E-3