From e9dae35920ec4a901059505ea6f4b4f79996a582 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Sat, 13 Apr 2019 00:09:37 +0200
Subject: [PATCH] gmx2019: now it compiles but I tested only on a single aladp
metadynamics (that works) more test are needed - parallel stuff - replica
exchange - hrex - gpu
---
patches/gromacs-2019.1.diff/src/gromacs/CMakeLists.txt | 2 ++
patches/gromacs-2019.1.diff/src/gromacs/mdlib/force.cpp | 1 +
.../src/gromacs/mdrun/legacymdrunoptions.cpp | 7 -------
.../src/gromacs/mdrun/legacymdrunoptions.h | 2 +-
.../src/gromacs/mdrun/replicaexchange.cpp | 2 +-
patches/gromacs-2019.1.diff/src/gromacs/mdrun/runner.cpp | 5 -----
6 files changed, 5 insertions(+), 14 deletions(-)
diff --git a/patches/gromacs-2019.1.diff/src/gromacs/CMakeLists.txt b/patches/gromacs-2019.1.diff/src/gromacs/CMakeLists.txt
index 80f7d30c1..e010a5718 100644
--- a/patches/gromacs-2019.1.diff/src/gromacs/CMakeLists.txt
+++ b/patches/gromacs-2019.1.diff/src/gromacs/CMakeLists.txt
@@ -32,6 +32,8 @@
# To help us fund GROMACS development, we humbly ask that you cite
# the research papers on the package. Check out http://www.gromacs.org.
+include(${CMAKE_SOURCE_DIR}/Plumed.cmake)
+
set(LIBGROMACS_SOURCES)
if (GMX_CLANG_CUDA)
diff --git a/patches/gromacs-2019.1.diff/src/gromacs/mdlib/force.cpp b/patches/gromacs-2019.1.diff/src/gromacs/mdlib/force.cpp
index 32bbd0cc0..babdf19af 100644
--- a/patches/gromacs-2019.1.diff/src/gromacs/mdlib/force.cpp
+++ b/patches/gromacs-2019.1.diff/src/gromacs/mdlib/force.cpp
@@ -76,6 +76,7 @@
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.h"
+
/* PLUMED */
#include "../../../Plumed.h"
int plumedswitch=0;
diff --git a/patches/gromacs-2019.1.diff/src/gromacs/mdrun/legacymdrunoptions.cpp b/patches/gromacs-2019.1.diff/src/gromacs/mdrun/legacymdrunoptions.cpp
index 4d9c29a1d..614fd9d6c 100644
--- a/patches/gromacs-2019.1.diff/src/gromacs/mdrun/legacymdrunoptions.cpp
+++ b/patches/gromacs-2019.1.diff/src/gromacs/mdrun/legacymdrunoptions.cpp
@@ -61,13 +61,6 @@
#include "gromacs/utility/arraysize.h"
#include "gromacs/utility/fatalerror.h"
-/* PLUMED */
-#include "../../../Plumed.h"
-extern int plumedswitch;
-extern plumed plumedmain;
-extern void(*plumedcmd)(plumed,const char*,const void*);
-/* END PLUMED */
-
namespace gmx
{
diff --git a/patches/gromacs-2019.1.diff/src/gromacs/mdrun/legacymdrunoptions.h b/patches/gromacs-2019.1.diff/src/gromacs/mdrun/legacymdrunoptions.h
index 88520e58b..5205b7729 100644
--- a/patches/gromacs-2019.1.diff/src/gromacs/mdrun/legacymdrunoptions.h
+++ b/patches/gromacs-2019.1.diff/src/gromacs/mdrun/legacymdrunoptions.h
@@ -66,7 +66,7 @@ extern void(*plumedcmd)(plumed,const char*,const void*);
/* END PLUMED */
/* PLUMED HREX */
-int plumed_hrex;
+extern int plumed_hrex;
/* END PLUMED HREX */
struct gmx_multisim_t;
diff --git a/patches/gromacs-2019.1.diff/src/gromacs/mdrun/replicaexchange.cpp b/patches/gromacs-2019.1.diff/src/gromacs/mdrun/replicaexchange.cpp
index f0306c64f..f9d8c88f0 100644
--- a/patches/gromacs-2019.1.diff/src/gromacs/mdrun/replicaexchange.cpp
+++ b/patches/gromacs-2019.1.diff/src/gromacs/mdrun/replicaexchange.cpp
@@ -78,7 +78,7 @@ extern plumed plumedmain;
/* END PLUMED */
/* PLUMED HREX */
-extern int plumed_hrex;
+int plumed_hrex;
/* END PLUMED HREX */
//! Helps cut off probability values.
diff --git a/patches/gromacs-2019.1.diff/src/gromacs/mdrun/runner.cpp b/patches/gromacs-2019.1.diff/src/gromacs/mdrun/runner.cpp
index 7d206adf7..39608a5f8 100644
--- a/patches/gromacs-2019.1.diff/src/gromacs/mdrun/runner.cpp
+++ b/patches/gromacs-2019.1.diff/src/gromacs/mdrun/runner.cpp
@@ -147,11 +147,6 @@
#include "corewrap.h"
#endif
-/* PLUMED */
-#include "../../../Plumed.h"
-extern int plumedswitch;
-extern plumed plumedmain;
-/* END PLUMED */
namespace gmx
{
--
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