From 3ac57b49882d17b3607c11272acbf36baef6fb06 Mon Sep 17 00:00:00 2001 From: Joe Jordan Date: Wed, 19 May 2021 15:09:16 +0000 Subject: [PATCH] Clean up some headers in mdlib --- src/gromacs/domdec/domdec.cpp | 1 + src/gromacs/gmxpreprocess/readir.cpp | 1 + src/gromacs/mdlib/constr.h | 1 - src/gromacs/mdlib/energyoutput.h | 5 +++++ src/gromacs/mdlib/mdoutf.cpp | 4 +--- src/gromacs/mdlib/trajectory_writing.cpp | 1 + src/gromacs/mdlib/trajectory_writing.h | 2 -- src/gromacs/mdlib/update_vv.cpp | 4 +--- src/gromacs/mdlib/update_vv.h | 5 ++++- src/gromacs/mdlib/vcm.cpp | 8 ++++++++ src/gromacs/mdlib/vcm.h | 15 +++++++++++++-- src/gromacs/mdtypes/inputrec.cpp | 1 + src/gromacs/mdtypes/inputrec.h | 1 + src/gromacs/mdtypes/md_enums.cpp | 8 -------- src/gromacs/mdtypes/md_enums.h | 13 ------------- .../modularsimulator/computeglobalselement.cpp | 2 +- 16 files changed, 38 insertions(+), 34 deletions(-) diff --git a/src/gromacs/domdec/domdec.cpp b/src/gromacs/domdec/domdec.cpp index c729d4b2b7..7ebbaaf796 100644 --- a/src/gromacs/domdec/domdec.cpp +++ b/src/gromacs/domdec/domdec.cpp @@ -75,6 +75,7 @@ #include "gromacs/mdlib/constr.h" #include "gromacs/mdlib/constraintrange.h" #include "gromacs/mdlib/updategroups.h" +#include "gromacs/mdlib/vcm.h" #include "gromacs/mdlib/vsite.h" #include "gromacs/mdtypes/commrec.h" #include "gromacs/mdtypes/forceoutput.h" diff --git a/src/gromacs/gmxpreprocess/readir.cpp b/src/gromacs/gmxpreprocess/readir.cpp index 54008d57b9..50e7dd9f69 100644 --- a/src/gromacs/gmxpreprocess/readir.cpp +++ b/src/gromacs/gmxpreprocess/readir.cpp @@ -59,6 +59,7 @@ #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/mdlib/calc_verletbuf.h" +#include "gromacs/mdlib/vcm.h" #include "gromacs/mdrun/mdmodules.h" #include "gromacs/mdtypes/awh_params.h" #include "gromacs/mdtypes/inputrec.h" diff --git a/src/gromacs/mdlib/constr.h b/src/gromacs/mdlib/constr.h index 14cd95193a..dc4d4f8503 100644 --- a/src/gromacs/mdlib/constr.h +++ b/src/gromacs/mdlib/constr.h @@ -54,7 +54,6 @@ #include "gromacs/math/vectypes.h" #include "gromacs/topology/idef.h" #include "gromacs/utility/arrayref.h" -#include "gromacs/utility/gmxassert.h" #include "gromacs/utility/real.h" struct gmx_edsam; diff --git a/src/gromacs/mdlib/energyoutput.h b/src/gromacs/mdlib/energyoutput.h index e7a91dec5d..c2d5fd571c 100644 --- a/src/gromacs/mdlib/energyoutput.h +++ b/src/gromacs/mdlib/energyoutput.h @@ -49,7 +49,12 @@ #include +#include "gromacs/math/vectypes.h" +#include "gromacs/mdtypes/md_enums.h" #include "gromacs/mdtypes/enerdata.h" +#include "gromacs/topology/ifunc.h" +#include "gromacs/utility/arrayref.h" +#include "gromacs/utility/real.h" class energyhistory_t; struct ener_file; diff --git a/src/gromacs/mdlib/mdoutf.cpp b/src/gromacs/mdlib/mdoutf.cpp index 71f911b3dd..bcec09cc64 100644 --- a/src/gromacs/mdlib/mdoutf.cpp +++ b/src/gromacs/mdlib/mdoutf.cpp @@ -47,14 +47,12 @@ #include "gromacs/fileio/tngio.h" #include "gromacs/fileio/trrio.h" #include "gromacs/fileio/xtcio.h" -#include "gromacs/fileio/xvgr.h" #include "gromacs/math/vec.h" -#include "gromacs/mdlib/trajectory_writing.h" +#include "gromacs/mdlib/energyoutput.h" #include "gromacs/mdrunutility/handlerestart.h" #include "gromacs/mdrunutility/multisim.h" #include "gromacs/mdtypes/awh_history.h" #include "gromacs/mdtypes/commrec.h" -#include "gromacs/mdtypes/df_history.h" #include "gromacs/mdtypes/edsamhistory.h" #include "gromacs/mdtypes/energyhistory.h" #include "gromacs/mdtypes/imdoutputprovider.h" diff --git a/src/gromacs/mdlib/trajectory_writing.cpp b/src/gromacs/mdlib/trajectory_writing.cpp index dd7e85afef..af7a52478f 100644 --- a/src/gromacs/mdlib/trajectory_writing.cpp +++ b/src/gromacs/mdlib/trajectory_writing.cpp @@ -41,6 +41,7 @@ #include "gromacs/fileio/confio.h" #include "gromacs/fileio/tngio.h" #include "gromacs/math/vec.h" +#include "gromacs/mdlib/energyoutput.h" #include "gromacs/mdlib/mdoutf.h" #include "gromacs/mdlib/stat.h" #include "gromacs/mdlib/update.h" diff --git a/src/gromacs/mdlib/trajectory_writing.h b/src/gromacs/mdlib/trajectory_writing.h index 220b6056eb..0a34f6e9d5 100644 --- a/src/gromacs/mdlib/trajectory_writing.h +++ b/src/gromacs/mdlib/trajectory_writing.h @@ -40,9 +40,7 @@ #include -#include "gromacs/mdlib/energyoutput.h" #include "gromacs/mdlib/mdoutf.h" -#include "gromacs/timing/wallcycle.h" class gmx_ekindata_t; struct gmx_mtop_t; diff --git a/src/gromacs/mdlib/update_vv.cpp b/src/gromacs/mdlib/update_vv.cpp index 57d1a14f96..d4d1aa416a 100644 --- a/src/gromacs/mdlib/update_vv.cpp +++ b/src/gromacs/mdlib/update_vv.cpp @@ -40,14 +40,11 @@ #include "update_vv.h" #include -#include #include -#include #include "gromacs/domdec/domdec.h" #include "gromacs/gmxlib/nrnb.h" -#include "gromacs/math/units.h" #include "gromacs/math/vec.h" #include "gromacs/mdlib/constr.h" #include "gromacs/mdlib/coupling.h" @@ -57,6 +54,7 @@ #include "gromacs/mdlib/stat.h" #include "gromacs/mdlib/tgroup.h" #include "gromacs/mdlib/update.h" +#include "gromacs/mdrunutility/handlerestart.h" #include "gromacs/mdtypes/commrec.h" #include "gromacs/mdtypes/enerdata.h" #include "gromacs/mdtypes/fcdata.h" diff --git a/src/gromacs/mdlib/update_vv.h b/src/gromacs/mdlib/update_vv.h index ddc4f8b747..258f8bfd2b 100644 --- a/src/gromacs/mdlib/update_vv.h +++ b/src/gromacs/mdlib/update_vv.h @@ -38,10 +38,12 @@ #ifndef GMX_MDLIB_UPDATE_VV_H #define GMX_MDLIB_UPDATE_VV_H +#include + +#include #include #include "gromacs/math/vectypes.h" -#include "gromacs/mdrunutility/handlerestart.h" #include "gromacs/mdtypes/md_enums.h" class gmx_ekindata_t; @@ -68,6 +70,7 @@ class ForceBuffers; class MDLogger; class SimulationSignaller; class Update; +enum class StartingBehavior : int; } // namespace gmx /*! \brief Make the first step of Velocity Verlet integration diff --git a/src/gromacs/mdlib/vcm.cpp b/src/gromacs/mdlib/vcm.cpp index a8f6f0edba..cd3646ef24 100644 --- a/src/gromacs/mdlib/vcm.cpp +++ b/src/gromacs/mdlib/vcm.cpp @@ -55,6 +55,14 @@ #include "gromacs/utility/gmxomp.h" #include "gromacs/utility/smalloc.h" +const char* enumValueToString(ComRemovalAlgorithm enumValue) +{ + static constexpr gmx::EnumerationArray comRemovalAlgorithmNames = { + "Linear", "Angular", "None", "Linear-acceleration-correction" + }; + return comRemovalAlgorithmNames[enumValue]; +} + t_vcm::t_vcm(const SimulationGroups& groups, const t_inputrec& ir) : integratorConservesMomentum(!EI_RANDOM(ir.eI)) { diff --git a/src/gromacs/mdlib/vcm.h b/src/gromacs/mdlib/vcm.h index eb33b56e42..4f4a26d9a2 100644 --- a/src/gromacs/mdlib/vcm.h +++ b/src/gromacs/mdlib/vcm.h @@ -43,8 +43,6 @@ #include #include "gromacs/math/vectypes.h" -#include "gromacs/mdtypes/md_enums.h" -#include "gromacs/utility/basedefinitions.h" #include "gromacs/utility/real.h" struct SimulationGroups; @@ -57,6 +55,19 @@ template class ArrayRef; } +//! Center of mass motion removal algorithm. +enum class ComRemovalAlgorithm : int +{ + Linear, + Angular, + No, + LinearAccelerationCorrection, + Count, + Default = Linear +}; +//! String corresponding to COM removal +const char* enumValueToString(ComRemovalAlgorithm enumValue); + struct t_vcm_thread { //! Linear momentum diff --git a/src/gromacs/mdtypes/inputrec.cpp b/src/gromacs/mdtypes/inputrec.cpp index de1626255c..e54e8c3a7c 100644 --- a/src/gromacs/mdtypes/inputrec.cpp +++ b/src/gromacs/mdtypes/inputrec.cpp @@ -51,6 +51,7 @@ #include "gromacs/applied_forces/awh/read_params.h" #include "gromacs/math/veccompare.h" #include "gromacs/math/vecdump.h" +#include "gromacs/mdlib/vcm.h" #include "gromacs/mdtypes/awh_params.h" #include "gromacs/mdtypes/md_enums.h" #include "gromacs/mdtypes/multipletimestepping.h" diff --git a/src/gromacs/mdtypes/inputrec.h b/src/gromacs/mdtypes/inputrec.h index 60c95bfdcc..93963eaa83 100644 --- a/src/gromacs/mdtypes/inputrec.h +++ b/src/gromacs/mdtypes/inputrec.h @@ -54,6 +54,7 @@ struct gmx_enfrot; struct gmx_enfrotgrp; struct pull_params_t; +enum class ComRemovalAlgorithm : int; namespace gmx { diff --git a/src/gromacs/mdtypes/md_enums.cpp b/src/gromacs/mdtypes/md_enums.cpp index d8999ba87c..7221e51ab2 100644 --- a/src/gromacs/mdtypes/md_enums.cpp +++ b/src/gromacs/mdtypes/md_enums.cpp @@ -312,14 +312,6 @@ const char* enumValueToString(DispersionCorrectionType enumValue) return dispersionCorrectionTypeNames[enumValue]; } -const char* enumValueToString(ComRemovalAlgorithm enumValue) -{ - static constexpr gmx::EnumerationArray comRemovalAlgorithmNames = { - "Linear", "Angular", "None", "Linear-acceleration-correction" - }; - return comRemovalAlgorithmNames[enumValue]; -} - const char* enumValueToString(SimulatedAnnealing enumValue) { static constexpr gmx::EnumerationArray simulatedAnnealingNames = { diff --git a/src/gromacs/mdtypes/md_enums.h b/src/gromacs/mdtypes/md_enums.h index 59485bdb42..37d67ea13c 100644 --- a/src/gromacs/mdtypes/md_enums.h +++ b/src/gromacs/mdtypes/md_enums.h @@ -634,19 +634,6 @@ enum class DispersionCorrectionType : int //! String corresponding to dispersion corrections const char* enumValueToString(DispersionCorrectionType enumValue); -//! Center of mass motion removal algorithm. -enum class ComRemovalAlgorithm : int -{ - Linear, - Angular, - No, - LinearAccelerationCorrection, - Count, - Default = Linear -}; -//! String corresponding to COM removal -const char* enumValueToString(ComRemovalAlgorithm enumValue); - //! Algorithm for simulated annealing. enum class SimulatedAnnealing : int { diff --git a/src/gromacs/modularsimulator/computeglobalselement.cpp b/src/gromacs/modularsimulator/computeglobalselement.cpp index fa4b49719a..57b3163fb6 100644 --- a/src/gromacs/modularsimulator/computeglobalselement.cpp +++ b/src/gromacs/modularsimulator/computeglobalselement.cpp @@ -52,10 +52,10 @@ #include "gromacs/mdlib/mdatoms.h" #include "gromacs/mdlib/stat.h" #include "gromacs/mdlib/update.h" +#include "gromacs/mdlib/vcm.h" #include "gromacs/mdtypes/commrec.h" #include "gromacs/mdtypes/group.h" #include "gromacs/mdtypes/inputrec.h" -#include "gromacs/mdtypes/md_enums.h" #include "gromacs/mdtypes/mdatom.h" #include "gromacs/topology/topology.h" -- 2.22.0