APBS 1.2.0 (2009-10)

New features

Modifications

  • Applied Robert Konecny’s patch to bin/routines.h (no need to include apbscfg.h in routines.h)

Bug fixes

  • Added a remove_Valist function in Python wrapper files, to fix a memory leak problem in pdb2pka
  • Fixed a bug in smooth.c: bandwidth iband, jband and kband (in grid units) should be positive integers
  • Fixed a bug in psize.py: for a pqr file with no ATOM entries but only HETATM entries in it, inputgen.py should still create an APBS input file with reasonable grid lengths
  • Fixed a bug in Vgrid_integrate: weight w should return to 1.0 after every i, j or k loop is finished
  • Fixed a bug in routines.c, now runGB.py and main.py in tools/python/ should be working again instead of producing segfault
  • Fixed a few bugs in ApbsClient.py.in related to custom-defined APBS Opal service urls, now it should be OK to use custom-defined APBS Opal service urls for PDB2PQR web server installations