Potential values explode if chain identifier is contained in PQR file

[jaredsagendorf]

Hello, I am running TABI-PB on some test cases and I found that the potential values explode if the chain identifier is included in the PQR file. There must be an error in how TABI-PB parses the file.

with chain ID:

GMRES iteration   1: error = 1.126336e-01
GMRES iteration   2: error = 2.063768e-02
GMRES iteration   3: error = 5.452971e-03
GMRES iteration   4: error = 1.680221e-03
GMRES iteration   5: error = 5.685433e-04
GMRES iteration   6: error = 1.853318e-04
GMRES iteration   7: error = 8.033491e-05
GMRES completed. 7 iterations, 8.033491e-05 residual.

*** OUTPUT FOR TABI-PB RUN ***

    Solvation energy = -1144279517.827990 kJ/mol
         Free energy = 2311390200.207913 kJ/mol

The max and min potential and normal derivatives on vertices:
        Potential min: 7101.232339, max: 38635.427171
Normal derivative min: -3852988.180499, max: 1405507.855530

without chain ID:

GMRES iteration   1: error = 1.376195e-01
GMRES iteration   2: error = 3.860488e-02
GMRES iteration   3: error = 1.207543e-02
GMRES iteration   4: error = 4.021105e-03
GMRES iteration   5: error = 1.344931e-03
GMRES iteration   6: error = 4.486105e-04
GMRES iteration   7: error = 1.428003e-04
GMRES iteration   8: error = 4.651439e-05
GMRES completed. 8 iterations, 4.651439e-05 residual.

*** OUTPUT FOR TABI-PB RUN ***

    Solvation energy = -2254.054567 kJ/mol
         Free energy = -44189.826207 kJ/mol

The max and min potential and normal derivatives on vertices:
        Potential min: -11.256372, max: 18.683930
Normal derivative min: -947.036558, max: 328.282302

[lwwilson1]

Yeah, this is definitely a problem with the parsing when chain IDs are included. I vaguely remember running into this myself. Do you have an input PQR file you wouldn't mind sharing that I can test with?