Values

The following table lists the values that can be referenced for each kind of data item.
itemvaluetypeexplanation
molnuminteger molecule number
molnumberinteger molecule number
resnuminteger residue number
resnumberinteger residue number
primnuminteger primary number
primnumberinteger primary number
molnamestring molecule name
resnamestring residue name
atomnamestring atom name
anglenamestring angle name
atomshiftfloat chemical shift of atom
atombfactorfloat B factor of atom
atomvdwfloat van der Waals radius of atom
atomchargefloat partial charge of atom
atomheavychargefloat charges on heavy atoms
atomavgchargefloat averaged charges on heavy atoms
atomsimplechargefloat simple charges from setup file
atomdfloat distance from reference atom(s)
bondlenfloat bond length
anglevalfloat angle
distvalfloat distance
distlimitfloat limit of constraint
distviolfloat violation of constraint
distuplbool true if distance is upper limit
distlolbool true if distance is lower limit
disthbondbool true if distance is H-bond
atomattrinteger graphics attribute index
bondattrinteger graphics attribute index
distattrinteger graphics attribute index
primattrinteger graphics attribute index
You can access values of related data items by using the corresponding prefix, e. g. in an expression for atoms, you can refer to the residue number by res.num.
Last modified: Sun Mar 12 16:58:13 CST 2000

Reto Koradi, kor@mol.biol.ethz.ch