From c9a82052679d2a6d876671000815edbda662aaae Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Tue, 30 Jul 2013 23:47:51 +0200
Subject: [PATCH] RANDOM_EXCHANGES now appears in manual
Still we should write some doc. Also, there is not regtest for this...
---
src/core/PlumedMain.cpp | 5 ---
src/core/PlumedMain.h | 3 ++
src/generic/RandomExchanges.cpp | 71 +++++++++++++++++++++++++++++++++
3 files changed, 74 insertions(+), 5 deletions(-)
create mode 100644 src/generic/RandomExchanges.cpp
diff --git a/src/core/PlumedMain.cpp b/src/core/PlumedMain.cpp
index 48bce35e5..a6faa3460 100644
--- a/src/core/PlumedMain.cpp
+++ b/src/core/PlumedMain.cpp
@@ -409,11 +409,6 @@ void PlumedMain::readInputWords(const std::vector<std::string> & words){
else if(words[0]=="_SET_SUFFIX"){
plumed_assert(words.size()==2);
setSuffix(words[1]);
- }
- else if(words[0]=="RANDOM_EXCHANGES"){
- exchangePatterns.setFlag(exchangePatterns.RANDOM);
- // I convert the seed to -seed because I think it is more general to use a positive seed in input
- if(words.size()>2&&words[1]=="SEED") {int seed; Tools::convert(words[2],seed); exchangePatterns.setSeed(-seed); }
} else {
std::vector<std::string> interpreted(words);
Tools::interpretLabel(interpreted);
diff --git a/src/core/PlumedMain.h b/src/core/PlumedMain.h
index 9d45fd9dc..3d035399c 100644
--- a/src/core/PlumedMain.h
+++ b/src/core/PlumedMain.h
@@ -271,6 +271,9 @@ public:
/// This function allows to enforce active plumed when doing exchanges,
/// thus fixing the bug.
void resetActive(bool active);
+
+/// Access to exchange patterns
+ ExchangePatterns& getExchangePatterns(){return exchangePatterns;}
};
/////
diff --git a/src/generic/RandomExchanges.cpp b/src/generic/RandomExchanges.cpp
new file mode 100644
index 000000000..eb62a8811
--- /dev/null
+++ b/src/generic/RandomExchanges.cpp
@@ -0,0 +1,71 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2013 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.0.
+
+ plumed 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 3 of the License, or
+ (at your option) any later version.
+
+ plumed 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 plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "core/Action.h"
+#include "core/ActionRegister.h"
+#include "core/PlumedMain.h"
+#include "tools/Exception.h"
+#include "core/ExchangePatterns.h"
+
+using namespace std;
+
+namespace PLMD{
+namespace generic{
+
+//+PLUMEDOC GENERIC RANDOM_EXCHANGES
+/*
+Set random pattern for exchanges
+
+\par Examples
+
+*/
+//+ENDPLUMEDOC
+
+class RandomExchanges:
+ public Action
+{
+public:
+ static void registerKeywords( Keywords& keys );
+ RandomExchanges(const ActionOptions&ao);
+ void calculate(){}
+ void apply(){}
+};
+
+PLUMED_REGISTER_ACTION(RandomExchanges,"RANDOM_EXCHANGES")
+
+void RandomExchanges::registerKeywords( Keywords& keys ){
+ Action::registerKeywords(keys);
+ keys.add("optional","SEED","seed for random exchanges");
+}
+
+RandomExchanges::RandomExchanges(const ActionOptions&ao):
+Action(ao)
+{
+ plumed.getExchangePatterns().setFlag(ExchangePatterns::RANDOM);
+// I convert the seed to -seed because I think it is more general to use a positive seed in input
+ int seed=-1;
+ parse("SEED",seed);
+ if(seed>=0) plumed.getExchangePatterns().setSeed(-seed);
+}
+
+}
+}
+
--
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