diff --git a/modules/mol/alg/pymod/structure_analysis.py b/modules/mol/alg/pymod/structure_analysis.py index 662ed914da1da9c0655631133c19c7fcfe91e50e..761a308079cca5dd75a78cf641b6826e9c9c4770 100644 --- a/modules/mol/alg/pymod/structure_analysis.py +++ b/modules/mol/alg/pymod/structure_analysis.py @@ -84,3 +84,32 @@ def GetAlphaHelixContent(sele1): f=GetFrameFromEntity(eh) return f.GetAlphaHelixContent(sele1) + +def CalculateBestFitLine(sele1): + """ + This function calculates the best fit line to the atoms in sele1. + Input: + sele1 : EntityView + It returns a geom::Line3 + """ + if not sele1.IsValid(): + print 'invalid view' + return + eh=sele1.GetHandle() + f=GetFrameFromEntity(eh) + return f.GetODRLine(sele1) + +def CalculateBestFitPlane(sele1): + """ + This function calculates the best fit plane to the atoms in sele1. + Input: + sele1 : EntityView + It returns a geom::Plane + """ + if not sele1.IsValid(): + print 'invalid view' + return + eh=sele1.GetHandle() + f=GetFrameFromEntity(eh) + return f.GetODRPlane(sele1) +