From 414f015b5817757e247ff7d95d754b895cb157d8 Mon Sep 17 00:00:00 2001 From: Mark Abraham Date: Sun, 9 Mar 2014 22:02:30 +0100 Subject: [PATCH] Fix dependency on swapcoords enums state.h needs these enums, but it seems wrong to introduce a header dependency on the whole enums.h, when so few places need these enums at all. Change-Id: Ia8f080d5c0dc73b19a54f5ff77fbf7ef76f16139 --- src/gromacs/legacyheaders/types/enums.h | 20 ------- src/gromacs/legacyheaders/types/inputrec.h | 1 + src/gromacs/legacyheaders/types/state.h | 1 + src/gromacs/swap/enums.h | 67 ++++++++++++++++++++++ 4 files changed, 69 insertions(+), 20 deletions(-) create mode 100644 src/gromacs/swap/enums.h diff --git a/src/gromacs/legacyheaders/types/enums.h b/src/gromacs/legacyheaders/types/enums.h index 01e4da7b28..bb479d1bbb 100644 --- a/src/gromacs/legacyheaders/types/enums.h +++ b/src/gromacs/legacyheaders/types/enums.h @@ -313,26 +313,6 @@ enum { enum eSwaptype { eswapNO, eswapX, eswapY, eswapZ, eSwapTypesNR }; -/* The following three enums are mainly used for indexing arrays and when - * looping over the available ions, channels, or compartments. This hopefully - * adds to the code's readability because it makes clear which object is dealt - * with in a block of code. - * - * The two compartments for CompEL setups */ -enum eCompartment { - eCompA, eCompB, eCompNR -}; -/* The positive and negative ions CompEL setups, future versions of the - * protocol might consider more than two types of ions */ -enum eIontype { - eIonNEG, eIonPOS, eIonNR -}; -/* The chanels that define with their COM the compartment boundaries in - * CompEL setups. In principle one could also use modified setups with - * more than two channels. */ -enum eChannel { - eChan0, eChan1, eChanNR -}; /* QMMM */ enum { diff --git a/src/gromacs/legacyheaders/types/inputrec.h b/src/gromacs/legacyheaders/types/inputrec.h index 3a9e42d643..af720bbbd8 100644 --- a/src/gromacs/legacyheaders/types/inputrec.h +++ b/src/gromacs/legacyheaders/types/inputrec.h @@ -41,6 +41,7 @@ #include "simple.h" #include "enums.h" #include "../sysstuff.h" +#include "gromacs/swap/enums.h" #ifdef __cplusplus extern "C" { diff --git a/src/gromacs/legacyheaders/types/state.h b/src/gromacs/legacyheaders/types/state.h index 100dce0736..853a822051 100644 --- a/src/gromacs/legacyheaders/types/state.h +++ b/src/gromacs/legacyheaders/types/state.h @@ -39,6 +39,7 @@ #include "simple.h" +#include "gromacs/swap/enums.h" #ifdef __cplusplus extern "C" { diff --git a/src/gromacs/swap/enums.h b/src/gromacs/swap/enums.h new file mode 100644 index 0000000000..4066a9dc38 --- /dev/null +++ b/src/gromacs/swap/enums.h @@ -0,0 +1,67 @@ +/* + * This file is part of the GROMACS molecular simulation package. + * + * Copyright (c) 2014, by the GROMACS development team, led by + * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, + * and including many others, as listed in the AUTHORS file in the + * top-level source directory and at http://www.gromacs.org. + * + * GROMACS is free software; you can redistribute it and/or + * modify it under the terms of the GNU Lesser General Public License + * as published by the Free Software Foundation; either version 2.1 + * of the License, or (at your option) any later version. + * + * GROMACS is distributed in the hope that it will be useful, + * but WITHOUT ANY WARRANTY; without even the implied warranty of + * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU + * Lesser General Public License for more details. + * + * You should have received a copy of the GNU Lesser General Public + * License along with GROMACS; if not, see + * http://www.gnu.org/licenses, or write to the Free Software Foundation, + * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. + * + * If you want to redistribute modifications to GROMACS, please + * consider that scientific software is very special. Version + * control is crucial - bugs must be traceable. We will be happy to + * consider code for inclusion in the official distribution, but + * derived work must not be called official GROMACS. Details are found + * in the README & COPYING files - if they are missing, get the + * official version at http://www.gromacs.org. + * + * To help us fund GROMACS development, we humbly ask that you cite + * the research papers on the package. Check out http://www.gromacs.org. + */ +#ifndef GMX_SWAP_ENUMS_H_ +#define GMX_SWAP_ENUMS_H_ + +#ifdef __cplusplus +extern "C" { +#endif + +/* The following three enums are mainly used for indexing arrays and when + * looping over the available ions, channels, or compartments. This hopefully + * adds to the code's readability because it makes clear which object is dealt + * with in a block of code. + * + * The two compartments for CompEL setups */ +enum eCompartment { + eCompA, eCompB, eCompNR +}; +/* The positive and negative ions CompEL setups, future versions of the + * protocol might consider more than two types of ions */ +enum eIontype { + eIonNEG, eIonPOS, eIonNR +}; +/* The chanels that define with their COM the compartment boundaries in + * CompEL setups. In principle one could also use modified setups with + * more than two channels. */ +enum eChannel { + eChan0, eChan1, eChanNR +}; + +#ifdef __cplusplus +} +#endif + +#endif -- 2.22.0