From 0202f38dfc0b5491157aa0c7a7454dc1d0a4ceca Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Sebasti=C3=A1n=20Alarc=C3=B3n=20Villaseca?=
<villaseca@fhi-berlin.mpg.de>
Date: Fri, 25 Nov 2016 14:48:15 +0100
Subject: [PATCH] Check units of atomic positions
---
parser/parser-orca/orca_parser.py | 12 ++++++------
1 file changed, 6 insertions(+), 6 deletions(-)
diff --git a/parser/parser-orca/orca_parser.py b/parser/parser-orca/orca_parser.py
index 90f1758..c70e7b5 100644
--- a/parser/parser-orca/orca_parser.py
+++ b/parser/parser-orca/orca_parser.py
@@ -39,9 +39,9 @@ class OrcaContext(object):
self.initialize_values()
def onClose_x_orca_atom_positions(self, backend, gIndex, value):
- x = value["x_orca_atom_positions_x__angstrom"]
- y = value["x_orca_atom_positions_y__angstrom"]
- z = value["x_orca_atom_positions_z__angstrom"]
+ x = value["x_orca_atom_positions_x"]
+ y = value["x_orca_atom_positions_y"]
+ z = value["x_orca_atom_positions_z"]
pos = np.zeros((len(x),3), dtype=float)
pos[:,0] = x
pos[:,1] = y
@@ -50,9 +50,9 @@ class OrcaContext(object):
backend.addValue("atom_labels", value["x_orca_atom_labels"])
def onClose_x_orca_final_geometry(self, backend, gIndex, value):
- x = value["x_orca_atom_positions_x_geo_opt__angstrom"]
- y = value["x_orca_atom_positions_y_geo_opt__angstrom"]
- z = value["x_orca_atom_positions_z_geo_opt__angstrom"]
+ x = value["x_orca_atom_positions_x_geo_opt"]
+ y = value["x_orca_atom_positions_y_geo_opt"]
+ z = value["x_orca_atom_positions_z_geo_opt"]
pos = np.zeros((len(x),3), dtype=float)
pos[:,0] = x
pos[:,1] = y
--
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