WITH Set TheTimes as ' {[Time].[1]:[Time].[5]} ' Member measures.AtomName as ' [ID].[Hierarchy].CurrentMember.Properties("Atom Name") ' Member measures.Sekret_AtomName as ' [Sekret_ID].[Hierarchy].CurrentMember.Properties("Atom Name") ' Member measures.Resnum as ' [ID].[Hierarchy].CurrentMember.Properties("Residue Number") ' Member measures.Sekret_Resnum as ' [Sekret_ID].[Hierarchy].CurrentMember.Properties("Residue Number") ' SET res1 as ' Descendants([ID].[Hierarchy].[Structure].[1a2pA0], [ID].[Hierarchy].[Atom Number]) ' SET res2 as ' Descendants([Sekret_ID].[Hierarchy].[Structure].[1a2pA0], [Sekret_ID].[Hierarchy].[Atom Number]) ' MEMBER [ID].[Hierarchy].[Other Atom] as ' res1.Item( Rank([Sekret_ID].[Hierarchy].CurrentMember,res2) - 1) ' set CAs as ' Filter(Res1,[ID].[Hierarchy].Properties( "Atom Name" )="CA") ' set Sekret_CAs as ' Filter(Res2,[Sekret_ID].[Hierarchy].Properties( "Atom Name" )="CA") ' //when the distance is calculated we do not square root the resultant value (to save computation) //hence all distance cutoffs are squared the desired value e.g. 100 is 10, 29.16 is 5.4 and 21.16 is 4.6) set [NeighborCAs] as ' Filter ( TheTimes * CAs * Sekret_CAs, [Measures].[distance] < 100 and measures.Resnum < measures.Sekret_Resnum) ' set [NeighborResidues] as ' Generate({NeighborCAs}, {([time].[time].Currentmember, [ID].[Hierarchy].CurrentMember.Parent, [Sekret_ID].[Hierarchy].CurrentMember.Parent)}) ' Set [TestForContact] as ' Generate({NeighborResidues}, {([time].[time].Currentmember, Filter([ID].[Hierarchy].CurrentMember.Children, [ID].[Hierarchy].Properties( "Atom Type" )), -- Property excludes hydrogen Filter([Sekret_ID].[Hierarchy].CurrentMember.Children, [Sekret_ID].[Hierarchy].Properties( "Atom Type" )) -- Property Excludes hydrogen )}) ' // the final STRTOVALUE allows you to set a cut off for the distance of the residues considered from the start // residue, currently set at 11. The line can be removed if you wish. Set [AtomsInContact] as ' Filter ({TestForContact}, distance <= iif(left([ID].[Hierarchy].CurrentMember.Properties("Atom Name"),1) = "C" and left([Sekret_ID].[Hierarchy].CurrentMember.Properties("Atom Name"),1) = "C", 29.16, 21.16) and distance > 0 and STRTOVALUE([Sekret_ID].[Hierarchy].CurrentMember.Properties("Residue Number")) - STRTOVALUE([ID].[Hierarchy].CurrentMember.Properties("Residue Number")) > 1 and STRTOVALUE([Sekret_ID].[Hierarchy].CurrentMember.Properties("Residue Number")) - STRTOVALUE([ID].[Hierarchy].CurrentMember.Properties("Residue Number")) < 11) ' MEMBER [Measures].[distance] as ' ( (([ID].[Hierarchy].[Other Atom], [Measures].[x Coord]) -([ID].[Hierarchy].CurrentMember,[Measures].[x Coord]))^2 + (([ID].[Hierarchy].[Other Atom], [Measures].[y Coord]) -([ID].[Hierarchy].CurrentMember,[Measures].[y Coord]))^2 + (([ID].[Hierarchy].[Other Atom], [Measures].[z Coord]) -([ID].[Hierarchy].CurrentMember,[Measures].[z Coord]))^2 ) ' member measures.TimesCount as ' count(Intersect({AtomsInContact}, {TheTimes} * {[ID].[Hierarchy].Currentmember} * {[Sekret_ID].[Hierarchy].Currentmember})) ' select {Resnum, AtomName, Sekret_Resnum, Sekret_AtomName, TimesCount} on 0, Extract(AtomsInContact, [ID].[Hierarchy], [Sekret_ID].[Hierarchy]) on 1 FROM [2006-07-07-dyna] WHERE ( [Run].[1], [Temp].[298], [Conditions].[cs=.4,nbcycl=3,cor=10] );