diff --git a/src/colvar/ContactMap.cpp b/src/colvar/ContactMap.cpp index f39a80bc05ff9006a17b510542f726784354485f..57edf9e410aa88077f0f0bf67ccd0cdbbb8a95fe 100644 --- a/src/colvar/ContactMap.cpp +++ b/src/colvar/ContactMap.cpp @@ -39,6 +39,9 @@ The transformed distance can be compared with a reference value in order to calc between two contact maps. Each distance can also be weighted for a given value. CONTACTMAP can be used together with \ref FUNCPATHMSD to define a path in the contactmap space. +The individual contact map distances related to each contact can be accessed as components +named `cm.contact-1`, `cm.contact-2`, etc, assuming that the label of the CONTACTMAP is `cm`. + \par Examples The following example calculates switching functions based on the distances between atoms diff --git a/src/function/FuncPathMSD.cpp b/src/function/FuncPathMSD.cpp index 2020c0158b0121548598562d57a4fd744021af2a..c2144d04b0b1ab544195725f00971c4eab7323bd 100644 --- a/src/function/FuncPathMSD.cpp +++ b/src/function/FuncPathMSD.cpp @@ -65,7 +65,7 @@ ATOMS1=1,2 REFERENCE1=0.1 ATOMS2=3,4 REFERENCE2=0.5 ATOMS3=4,5 REFERENCE3=0.25 ATOMS4=5,6 REFERENCE4=0.0 -SWITCH=(RATIONAL R_0=1.5) +SWITCH={RATIONAL R_0=1.5} LABEL=c1 CMDIST ... CONTACTMAP @@ -75,7 +75,7 @@ ATOMS1=1,2 REFERENCE1=0.3 ATOMS2=3,4 REFERENCE2=0.9 ATOMS3=4,5 REFERENCE3=0.45 ATOMS4=5,6 REFERENCE4=0.1 -SWITCH=(RATIONAL R_0=1.5) +SWITCH={RATIONAL R_0=1.5} LABEL=c2 CMDIST ... CONTACTMAP @@ -85,7 +85,7 @@ ATOMS1=1,2 REFERENCE1=1.0 ATOMS2=3,4 REFERENCE2=1.0 ATOMS3=4,5 REFERENCE3=1.0 ATOMS4=5,6 REFERENCE4=1.0 -SWITCH=(RATIONAL R_0=1.5) +SWITCH={RATIONAL R_0=1.5} LABEL=c3 CMDIST ... CONTACTMAP