[gmx-developers] Tool to estimate the error for SPME

Florian Dommert dommert at icp.uni-stuttgart.de
Thu Aug 26 00:09:28 CEST 2010

Hash: SHA1

On 08/25/2010 11:34 PM, Roland Schulz wrote:
> bool just has been renamed to gmx_bool. Changing that should fix your
> compiler errors.

Thank you Roland. This was exactly the reason. Here is now the patch
that compiles within the release branch.


> On Wed, Aug 25, 2010 at 5:31 PM, Florian Dommert <
> dommert at icp.uni-stuttgart.de> wrote:
> A strange thing happend. When I include my code into the current release
> branch I get compiler errors, which weren't there before.
> gmx_pme_error.c:110: error: expected specifier-qualifier-list before ?bool?
> gmx_pme_error.c:121: error: expected ?=?, ?,?, ?;?, ?asm? or
> ?__attribute__? before ?is_equal?
> gmx_pme_error.c:138: error: expected ?=?, ?,?, ?;?, ?asm? or
> ?__attribute__? before ?is_charge?
> gmx_pme_error.c: In function ?calc_q2all?:
> gmx_pme_error.c:176: warning: implicit declaration of function ?is_charge?
> gmx_pme_error.c: In function ?bcast_info?:
> gmx_pme_error.c:905: error: ?t_inputinfo? has no member named ?bTUNE?
> gmx_pme_error.c:905: error: ?t_inputinfo? has no member named ?bTUNE?
> gmx_pme_error.c: In function ?estimate_PME_error?:
> gmx_pme_error.c:977: error: ?t_inputinfo? has no member named ?bTUNE?
> gmx_pme_error.c: In function ?gmx_pme_error?:
> gmx_pme_error.c:1078: error: ?bool? undeclared (first use in this function)
> gmx_pme_error.c:1078: error: (Each undeclared identifier is reported
> only once
> gmx_pme_error.c:1078: error: for each function it appears in.)
> gmx_pme_error.c:1078: error: expected ?;? before ?bTUNE?
> gmx_pme_error.c:1097: error: ?bTUNE? undeclared (first use in this
> function)
> gmx_pme_error.c:1157: error: ?t_inputinfo? has no member named ?bTUNE?
> I will take a look at this tomorrow and will try to solve the problems
> as soon as possible. (if the changes are trivial the patch is attached)
> As you are merging the whole time new fixes into the branch, what is the
> best way to handle this ?
> /Flo
> On 08/25/2010 11:02 PM, Rossen Apostolov wrote:
>>>>  Hi Florian,
>>>>> I currently tried your suggestions, but it seems the changes are not
>>>>> incorporated in the patch. So I will pull a new git again. As I have
>>>>> just to lines to edit in the Makefile of src/tools and in
>>>>> src/gmxlib/copyrite.c it is no problem. If it is more easy for you I can
>>>>> also apply the patch to the release branch.
>>>> That will be better but since the changes are small it's not a big
> problem.
>>>> Do this then:
>>>> 1)
>>>> if you haven't checked out the release branch yet do:
>>>> $ git checkout -t origin/release-4-5-patches
>>>> if you have already done it:
>>>> $ git checkout release-4-5-patches
>>>> $ git pull
>>>> 2)
>>>> $ (edit src/tools/Makefile.am)
>>>> $(edit src/gmxlib/copyrite.c)
>>>> $ (copy g_pme_error.c to)  src/tools
>>>> $ git add src/tools/g_pme_error.c
>>>> $ git diff HEAD > g_pme_error.patch
>>>> Cheers,
>>>> Rossen
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- -- 
Florian Dommert

Institute for Computational Physics

University Stuttgart

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70569 Stuttgart

Phone: +49(0)711/685-6-3613
Fax:   +49-(0)711/685-6-3658

EMail: dommert at icp.uni-stuttgart.de
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