********>Bugfix 3:
Author: Dave Case
Date: 04/20/2004
Programs: antechamber
Description: pdb files that have a chainID in column 22 of ATOM cards will
be read incorrectly.
Fix: apply the following patch to amber8/src/antechamber/pdb.c
------------------------------------------------------------------------------
*** pdb.c 2003/09/16 19:15:19 1.5
--- pdb.c 2004/04/20 22:08:14
***************
*** 32,41 ****
|| strncmp("HETATM", line, 6) == 0)
if (overflow_flag == 0) {
if (pqr)
! sscanf(&line[21], "%d%lf%lf%lf%lf%lf%s", &tmpint2, &x,
&y, &z, &tmpfloat1, &tmpfloat2, tmpchar);
else
! sscanf(&line[21], "%d%lf%lf%lf", &tmpint2, &x, &y, &z);
/* --- columns 13-16 have the Brookhaven-formatted name: */
--- 32,41 ----
|| strncmp("HETATM", line, 6) == 0)
if (overflow_flag == 0) {
if (pqr)
! sscanf(&line[22], "%d%lf%lf%lf%lf%lf%s", &tmpint2, &x,
&y, &z, &tmpfloat1, &tmpfloat2, tmpchar);
else
! sscanf(&line[22], "%d%lf%lf%lf", &tmpint2, &x, &y, &z);
/* --- columns 13-16 have the Brookhaven-formatted name: */
------------------------------------------------------------------------------
Temporary workaround: Make sure that your input pdb files have a blank in
column 22 of any ATOM or HETATM card