[gmx-developers] Correction needed and found to the gmx_dih.c file to make the function run correctly

[David van der Spoel]

On 2010-06-10 00.20, Alan Hutchison wrote:
> To Whom It May Concern:
>
> The current version of GROMACS-4.0.7 has an incorrectly working g_dih
> function. When producing its .out file, it only writes the headings into
> the file, and none of the data. The error (and correction) in the code
> can be found in gmx_dih.c at line 264, where it is as follows:
>
> for (i=0; i>xr->ndih); i++) {
>
> This is incorrect, as i is automatically not greater than xr->ndih, and
> the resulting for loop does not run, leading to the loss of output of
> the ana_dih function (ln 266). My correction (what I assume was meant)
> is below:
>
> for (i=0; i< xr->ndih; i++) {
>
> This produces a correctly running for loop, and ends up with the desired
> output when g_dih is run.
>
> Please confirm that this email has been received and the problem is
> being addressed.
>
> Best,
>
> Alan Hutchison
>
Thank, I fixed it for the next release.

-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se