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You might consider putting the "type" label inside an Association itself. This will complicate key addressing but simplify other handling.

asc = <|"atomData" ->
    <|"Atom Names" -> {"N", "C", "O", "C", "H", "H"}, 
     "Atom Nr" -> {56, 23, 117, 81, 211, 5}, 
     "Resname" -> {ALA, ALA, TYR, LEU, GLY, GLY}, 
     "Bias Value" -> {1, 5, 1, 5, 1, 1}, 
     "getRandomAtom" :> RandomChoice[{56, 23, 117, 81, 211, 5}], 
     "atomExists" :> (MemberQ[{"N", "C", "O", "C", "H", "H"}, #] &)|>|>;

aDtest[a_Association /; Keys[a] === {"atomData"}] := True;

f1[a_?aDtest, args__] := a[[1]]["getRandomAtom"] + Total[a[[1]]["Atom Nr"]]

f1[asc, 2]

549

Using a[[1]] each time is only one way to approach this; others include:

f1[aa_?aDtest, args__] := 
  With[{a = aa[[1]]}, a["getRandomAtom"] + Total[a["Atom Nr"]]]

Or:

f1[a_?aDtest, args__] := f1core[a[[1]], args]

f1core[a_, args__] := a["getRandomAtom"] + Total[a["Atom Nr"]]

For Mathematica& 10.4 or later

The method above can be improved for recent versions of Mathematica as follows:

ClearAll[f1]

p1 = <|"atomData" -> a_|>;

f1[p1, args__] := a["getRandomAtom"] + Total[a["Atom Nr"]]

f1[asc, 2]

549

Reference:

• MatchQ-ing Associations (MMA 10)

You might consider putting the "type" label inside an Association itself. This will complicate key addressing but simplify other handling.

asc = <|"atomData" ->
    <|"Atom Names" -> {"N", "C", "O", "C", "H", "H"}, 
     "Atom Nr" -> {56, 23, 117, 81, 211, 5}, 
     "Resname" -> {ALA, ALA, TYR, LEU, GLY, GLY}, 
     "Bias Value" -> {1, 5, 1, 5, 1, 1}, 
     "getRandomAtom" :> RandomChoice[{56, 23, 117, 81, 211, 5}], 
     "atomExists" :> (MemberQ[{"N", "C", "O", "C", "H", "H"}, #] &)|>|>;

aDtest[a_Association /; Keys[a] === {"atomData"}] := True;

f1[a_?aDtest, args__] := a[[1]]["getRandomAtom"] + Total[a[[1]]["Atom Nr"]]

f1[asc, 2]

549

Using a[[1]] each time is only one way to approach this; others include:

f1[aa_?aDtest, args__] := 
  With[{a = aa[[1]]}, a["getRandomAtom"] + Total[a["Atom Nr"]]]

Or:

f1[a_?aDtest, args__] := f1core[a[[1]], args]

f1core[a_, args__] := a["getRandomAtom"] + Total[a["Atom Nr"]]

For Mathematica 10.4 or later

The method above can be improved for recent versions of Mathematica as follows:

ClearAll[f1]

p1 = <|"atomData" -> a_|>;

f1[p1, args__] := a["getRandomAtom"] + Total[a["Atom Nr"]]

f1[asc, 2]

549

Reference:

• MatchQ-ing Associations (MMA 10)

You might consider putting the "type" label inside an Association itself. This will complicate key addressing but simplify other handling.

asc = <|"atomData" ->
    <|"Atom Names" -> {"N", "C", "O", "C", "H", "H"}, 
     "Atom Nr" -> {56, 23, 117, 81, 211, 5}, 
     "Resname" -> {ALA, ALA, TYR, LEU, GLY, GLY}, 
     "Bias Value" -> {1, 5, 1, 5, 1, 1}, 
     "getRandomAtom" :> RandomChoice[{56, 23, 117, 81, 211, 5}], 
     "atomExists" :> (MemberQ[{"N", "C", "O", "C", "H", "H"}, #] &)|>|>;

aDtest[a_Association /; Keys[a] === {"atomData"}] := True;

f1[a_?aDtest, args__] := a[[1]]["getRandomAtom"] + Total[a[[1]]["Atom Nr"]]

f1[asc, 2]

549

Using a[[1]] each time is only one way to approach this; others include:

f1[aa_?aDtest, args__] := 
  With[{a = aa[[1]]}, a["getRandomAtom"] + Total[a["Atom Nr"]]]

Or:

f1[a_?aDtest, args__] := f1core[a[[1]], args]

f1core[a_, args__] := a["getRandomAtom"] + Total[a["Atom Nr"]]

You might consider putting the "type" label inside an Association itself. This will complicate key addressing but simplify other handling.

asc = <|"atomData" ->
    <|"Atom Names" -> {"N", "C", "O", "C", "H", "H"}, 
     "Atom Nr" -> {56, 23, 117, 81, 211, 5}, 
     "Resname" -> {ALA, ALA, TYR, LEU, GLY, GLY}, 
     "Bias Value" -> {1, 5, 1, 5, 1, 1}, 
     "getRandomAtom" :> RandomChoice[{56, 23, 117, 81, 211, 5}], 
     "atomExists" :> (MemberQ[{"N", "C", "O", "C", "H", "H"}, #] &)|>|>;

aDtest[a_Association /; Keys[a] === {"atomData"}] := True;

f1[a_?aDtest, args__] := a[[1]]["getRandomAtom"] + Total[a[[1]]["Atom Nr"]]

f1[asc, 2]

549

Using a[[1]] each time is only one way to approach this; others include:

f1[aa_?aDtest, args__] := 
  With[{a = aa[[1]]}, a["getRandomAtom"] + Total[a["Atom Nr"]]]

Or:

f1[a_?aDtest, args__] := f1core[a[[1]], args]

f1core[a_, args__] := a["getRandomAtom"] + Total[a["Atom Nr"]]

For Mathematica& 10.4 or later

The method above can be improved for recent versions of Mathematica as follows:

ClearAll[f1]

p1 = <|"atomData" -> a_|>;

f1[p1, args__] := a["getRandomAtom"] + Total[a["Atom Nr"]]

f1[asc, 2]

549

Reference:

• MatchQ-ing Associations (MMA 10)

You might consider putting the "type" label inside an Association itself. This will complicate key addressing but simplify other handling.

asc = <|"atomData" ->
    <|"Atom Names" -> {"N", "C", "O", "C", "H", "H"}, 
     "Atom Nr" -> {56, 23, 117, 81, 211, 5}, 
     "Resname" -> {ALA, ALA, TYR, LEU, GLY, GLY}, 
     "Bias Value" -> {1, 5, 1, 5, 1, 1}, 
     "getRandomAtom" :> RandomChoice[{56, 23, 117, 81, 211, 5}], 
     "atomExists" :> (MemberQ[{"N", "C", "O", "C", "H", "H"}, #] &)|>|>;

aDtest[a_Association /; Keys[a] === {"atomData"}] := True;

f1[a_?aDtest, args__] := a[[1]]["getRandomAtom"] + Total[a[[1]]["Atom Nr"]]

f1[asc, 2]

549

Using a[[1]] is only one way to approach this; others include:

f1[aa_?aDtest, args__] := 
  With[{a = aa[[1]]}, a["getRandomAtom"] + Total[a["Atom Nr"]]]

Or:

f1[a_?aDtest, args__] := f1core[a, args]

f1core[a_, args__] := a["getRandomAtom"] + Total[a["Atom Nr"]]

You might consider putting the "type" label inside an Association itself. This will complicate key addressing but simplify other handling.

asc = <|"atomData" ->
    <|"Atom Names" -> {"N", "C", "O", "C", "H", "H"}, 
     "Atom Nr" -> {56, 23, 117, 81, 211, 5}, 
     "Resname" -> {ALA, ALA, TYR, LEU, GLY, GLY}, 
     "Bias Value" -> {1, 5, 1, 5, 1, 1}, 
     "getRandomAtom" :> RandomChoice[{56, 23, 117, 81, 211, 5}], 
     "atomExists" :> (MemberQ[{"N", "C", "O", "C", "H", "H"}, #] &)|>|>;

aDtest[a_Association /; Keys[a] === {"atomData"}] := True;

f1[a_?aDtest, args__] := a[[1]]["getRandomAtom"] + Total[a[[1]]["Atom Nr"]]

f1[asc, 2]

549

Using a[[1]] each time is only one way to approach this; others include:

f1[aa_?aDtest, args__] := 
  With[{a = aa[[1]]}, a["getRandomAtom"] + Total[a["Atom Nr"]]]

Or:

f1[a_?aDtest, args__] := f1core[a[[1]], args]

f1core[a_, args__] := a["getRandomAtom"] + Total[a["Atom Nr"]]