diff --git a/modules/mol/alg/pymod/CMakeLists.txt b/modules/mol/alg/pymod/CMakeLists.txt index 0bfc29b0ac698170f91e2189c5359a408464acc8..a6eb3685f59ee50d577ff07e5ba40f3ffbfd2720 100644 --- a/modules/mol/alg/pymod/CMakeLists.txt +++ b/modules/mol/alg/pymod/CMakeLists.txt @@ -11,6 +11,7 @@ set(OST_MOL_ALG_PYMOD_MODULES views.py superpose.py trajectory_analysis.py + structure_analysis.py ) if (ENABLE_IMG) diff --git a/modules/mol/alg/pymod/__init__.py b/modules/mol/alg/pymod/__init__.py index 11c4c0198ffcaa328223a0e826bbb43d56130996..3a3312e8e84ce655c6645b7fc72d73d69c1bfce5 100644 --- a/modules/mol/alg/pymod/__init__.py +++ b/modules/mol/alg/pymod/__init__.py @@ -1,3 +1,4 @@ from _ost_mol_alg import * from ost.mol.alg.superpose import * import ost.mol.alg.trajectory_analysis +import ost.mol.alg.structure_analysis diff --git a/modules/mol/alg/pymod/structure_analysis.py b/modules/mol/alg/pymod/structure_analysis.py new file mode 100644 index 0000000000000000000000000000000000000000..4b575466bbb79138bfdecfb73d63d535d1873a7c --- /dev/null +++ b/modules/mol/alg/pymod/structure_analysis.py @@ -0,0 +1,17 @@ +""" +Some functions for analyzing trajectories + +Author: Niklaus Johner +""" + +import os +import ost + +def GetFrameFromEntity(eh): + """ + This function returns a CoordFrame from an EntityHandle + Input: + eh : EntityHandle + """ + return ost.mol.CreateCoordFrame(eh.GetAtomPosList()) +