PRINT input file section¶
Note
This section has been ported to the new APBS syntax (see YAML- and JSON-format input files). See Results processing section (optional) for more information.
This is a very simple section that allows linear combinations of calculated properties to be written to standard output. The syntax of this section is:
PRINT {what} [id op id op...] END
The first mandatory argument is what
, the quantity to manipulate or print.
This variable is a string that can assume the following values:
elecEnergy
- Print electrostatic energies as calculated with an earlier ELEC input file section calcenergy command.
elecForce
- Print electrostatic forces as calculated with an earlier ELEC input file section calcforce command.
apolEnergy
- Print apolar energies as calculated with an earlier APOLAR input file section calcenergy command.
apolForce
- Print electrostatic forces as calculated with an earlier APOLAR input file section calcforce command.
The next arguments are a series of id op id op id op ... id
commands where every id
is immediately followed by an op
and another id
.
id
- This is a variable string or integer denoting the ID of a particular ELEC input file section or APOLAR input file section calculations.
String values of
id
correspond to the optional “names” that can be assigned to ELEC input file section or APOLAR input file section calculations. Integer values of id are assumed to corresponding to the sequentially-assigned integer IDs for ELEC input file section or APOLAR input file section calculations. These IDs start at 1 and are incremented (independently) for each new ELEC input file section or APOLAR input file section calculation. op
- Specify the arithmetic operation (
+
for addition and-
for subtraction) to be performed on the calculated quantities
For example:
# Energy change due to binding
print energy complex - ligand - protein end
# Energy change due to solvation
print energy solvated - reference end
# Solvation energy change due to binding
print energy complex_solv - complex_ref - ligand_solv + ligand_ref - protein_solv + protein_ref end