Clean up some headers in mdlib

diff --git a/src/gromacs/domdec/domdec.cpp b/src/gromacs/domdec/domdec.cpp
index c729d4b2b7c4a0246ce5e24318aeed290d04c8a6..7ebbaaf7964d92a40e5f95214b7c68213646602a 100644 (file)
--- 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 54008d57b91a7e56c63621fdbc9e502c6c4e874b..50e7dd9f6993b4a95c6f7e05d3daec58564a336f 100644 (file)
--- 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 14cd95193a8b9763aa027df328286460264b3509..dc4d4f85033ef66ba2026698680450c002293ac5 100644 (file)
--- 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 e7a91dec5dc2e18d896bf7b01118d014e5f05d90..c2d5fd571c6019a356e3b4d3d50606d71c945f43 100644 (file)
--- a/src/gromacs/mdlib/energyoutput.h
+++ b/src/gromacs/mdlib/energyoutput.h
@@ -49,7 +49,12 @@
 
 #include <memory>
 
+#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 71f911b3dd7803ba76b4bd330fbe5601df89c04c..bcec09cc64acb0b24e861f31061b7abb61973c59 100644 (file)
--- 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 dd7e85afef3ddfd6b284912e37031a5ad9c3d582..af7a52478f71a5a563c878378c1413f5f38951e1 100644 (file)
--- 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 220b6056eb0a12e6bd3ff9ef355083720a1c8305..0a34f6e9d5d45bec7184d59f392f71d6c4dc3654 100644 (file)
--- a/src/gromacs/mdlib/trajectory_writing.h
+++ b/src/gromacs/mdlib/trajectory_writing.h
@@ -40,9 +40,7 @@
 
 #include <stdio.h>
 
-#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 57d1a14f96e66ffd621b1fbd816e661c690237d3..d4d1aa416a74367c0b6161ca5e36a11adbea0b32 100644 (file)
--- a/src/gromacs/mdlib/update_vv.cpp
+++ b/src/gromacs/mdlib/update_vv.cpp
@@ -40,14 +40,11 @@
 #include "update_vv.h"
 
 #include <cmath>
-#include <cstdio>
 
 #include <algorithm>
-#include <memory>
 
 #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 ddc4f8b747f3c7d475c235f68a7cc18ccfb8bccc..258f8bfd2b0b527412779ea9820f85a7eb44f77f 100644 (file)
--- 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 <cstdio>
+
+#include <array>
 #include <vector>
 
 #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 a8f6f0edbadcf50b127fdfdb827c050a2b45e706..cd3646ef2472a48869f0e2d8e91d62ae98ed6738 100644 (file)
--- 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<ComRemovalAlgorithm, const char*> 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 eb33b56e4253c673dd523354a5f8a6987a4f0309..4f4a26d9a2ef290c50b75607bb4cc7f7d6cf5c68 100644 (file)
--- a/src/gromacs/mdlib/vcm.h
+++ b/src/gromacs/mdlib/vcm.h
@@ -43,8 +43,6 @@
 #include <vector>
 
 #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<typename T>
 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 de1626255cea0fffe1f17ebc732a86dc60821151..e54e8c3a7ce4eab1fac98754335bf08cde6563ff 100644 (file)
--- 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 60c95bfdccf9333d41879c4aee526bbde7f2ee41..93963eaa83d296686552e956ce928fb339c9c1d8 100644 (file)
--- 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 d8999ba87cad94740a32d479cd0c5b252c0ed41f..7221e51ab25c20da3bdfb9566dc46617c9c10774 100644 (file)
--- 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<ComRemovalAlgorithm, const char*> comRemovalAlgorithmNames = {
-        "Linear", "Angular", "None", "Linear-acceleration-correction"
-    };
-    return comRemovalAlgorithmNames[enumValue];
-}
-
 const char* enumValueToString(SimulatedAnnealing enumValue)
 {
     static constexpr gmx::EnumerationArray<SimulatedAnnealing, const char*> simulatedAnnealingNames = {

diff --git a/src/gromacs/mdtypes/md_enums.h b/src/gromacs/mdtypes/md_enums.h
index 59485bdb4289b5c1ae3cf754155f002f1cdf0ea8..37d67ea13cac7d8cb343817ff599953aafc6afb0 100644 (file)
--- 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 fa4b49719a067260510ffc700c6039ca23730458..57b3163fb66b3335115bfcc7d3607311459eea73 100644 (file)
--- 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"