From afd1b872e9ada0ab040754f6025d617889d22d19 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 2 Dec 2011 14:13:18 +0100
Subject: [PATCH] Added interface to Gromacs-like Replica EXchange
I am starting to merge my GREX branch, which should be
general enough to be used in any REX framework where
coordinates are swapped (a-la-gromacs). Since GREX
significantly modifies the MD-PLUMED interface through
the addition of several new cmd(), I tried to encapsulate
it as a separate objects with a cmd()-like interface.
Commands from MD starting with GREX are automatically
forwarded to that object. E.g.
plumed_cmd(plumed,"GREX init",NULL);
or so should initialize the GREX object, etc.
Up to this point I just upload the interface, later
on I will add the real GREX object, for which I still
have to do some cleaning.
---
src/PlumedMain.cpp | 9 ++++++++-
src/PlumedMain.h | 3 ++-
2 files changed, 10 insertions(+), 2 deletions(-)
diff --git a/src/PlumedMain.cpp b/src/PlumedMain.cpp
index 3b7bcd4be..e3267f097 100644
--- a/src/PlumedMain.cpp
+++ b/src/PlumedMain.cpp
@@ -73,13 +73,17 @@ static class PlumedMainInitializer{
PlumedMain::PlumedMain():
initialized(false),
+ grex(NULL),
log(comm),
step(0),
active(false),
atoms(*this),
actionSet((*this)),
novirial(false)
-{
+{}
+
+PlumedMain::~PlumedMain(){
+ if(grex) delete grex;
}
/////////////////////////////////////////////////////////////
@@ -259,6 +263,9 @@ void PlumedMain::cmd(const std::string & word,void*val){
int check=0;
if(actionRegister().check(words[1])) check=1;
*(static_cast<int*>(val))=check;
+ } else if(nw==2 && words[0]=="GREX"){
+ assert(grex);
+ grex->cmd(words[1],val);
} else{
// error
fprintf(stderr,"+++ PLUMED ERROR\n");
diff --git a/src/PlumedMain.h b/src/PlumedMain.h
index 0b4a3835a..060800e18 100644
--- a/src/PlumedMain.h
+++ b/src/PlumedMain.h
@@ -47,6 +47,7 @@ public:
PlumedCommunicator comm;
private:
+ WithCmd* grex;
/// Flag to avoid double initialization
bool initialized;
/// Name of MD engine
@@ -91,7 +92,7 @@ public:
/// and an MD engine, this is the right place
/// Notice that this interface should always keep retro-compatibility
void cmd(const std::string&key,void*val=NULL);
- ~PlumedMain(){};
+ ~PlumedMain();
/// Read an input file.
/// \param str name of the file
void readInputFile(std::string str);
--
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