From 0a37e466a58aa563459e914e573e5cc471e8e456 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 27 Jan 2016 15:06:03 +0100
Subject: [PATCH] Added cmd("readInputLine")
Allows to feed plumed with a single input line directly
from the MD code.
---
src/core/PlumedMain.cpp | 15 ++++++++++++++-
src/core/PlumedMain.h | 7 +++++++
2 files changed, 21 insertions(+), 1 deletion(-)
diff --git a/src/core/PlumedMain.cpp b/src/core/PlumedMain.cpp
index ba0c1c535..12d1784d8 100644
--- a/src/core/PlumedMain.cpp
+++ b/src/core/PlumedMain.cpp
@@ -47,7 +47,7 @@
using namespace std;
-enum { SETBOX, SETPOSITIONS, SETMASSES, SETCHARGES, SETPOSITIONSX, SETPOSITIONSY, SETPOSITIONSZ, SETVIRIAL, SETENERGY, SETFORCES, SETFORCESX, SETFORCESY, SETFORCESZ, CALC, PREPAREDEPENDENCIES, SHAREDATA, PREPARECALC, PERFORMCALC, SETSTEP, SETSTEPLONG, SETATOMSNLOCAL, SETATOMSGATINDEX, SETATOMSFGATINDEX, SETATOMSCONTIGUOUS, CREATEFULLLIST, GETFULLLIST, CLEARFULLLIST, READ, CLEAR, GETAPIVERSION, INIT, SETREALPRECISION, SETMDLENGTHUNITS, SETMDENERGYUNITS, SETMDTIMEUNITS, SETMDCHARGEUNITS, SETMDMASSUNITS, SETNATURALUNITS, SETNOVIRIAL, SETPLUMEDDAT, SETMPICOMM, SETMPIFCOMM, SETMPIMULTISIMCOMM, SETNATOMS, SETTIMESTEP, SETMDENGINE, SETLOG, SETLOGFILE, SETSTOPFLAG, GETEXCHANGESFLAG, SETEXCHANGESSEED, SETNUMBEROFREPLICAS, GETEXCHANGESLIST, RUNFINALJOBS, ISENERGYNEEDED, GETBIAS, SETKBT, SETRESTART };
+enum { SETBOX, SETPOSITIONS, SETMASSES, SETCHARGES, SETPOSITIONSX, SETPOSITIONSY, SETPOSITIONSZ, SETVIRIAL, SETENERGY, SETFORCES, SETFORCESX, SETFORCESY, SETFORCESZ, CALC, PREPAREDEPENDENCIES, SHAREDATA, PREPARECALC, PERFORMCALC, SETSTEP, SETSTEPLONG, SETATOMSNLOCAL, SETATOMSGATINDEX, SETATOMSFGATINDEX, SETATOMSCONTIGUOUS, CREATEFULLLIST, GETFULLLIST, CLEARFULLLIST, READ, CLEAR, GETAPIVERSION, INIT, SETREALPRECISION, SETMDLENGTHUNITS, SETMDENERGYUNITS, SETMDTIMEUNITS, SETMDCHARGEUNITS, SETMDMASSUNITS, SETNATURALUNITS, SETNOVIRIAL, SETPLUMEDDAT, SETMPICOMM, SETMPIFCOMM, SETMPIMULTISIMCOMM, SETNATOMS, SETTIMESTEP, SETMDENGINE, SETLOG, SETLOGFILE, SETSTOPFLAG, GETEXCHANGESFLAG, SETEXCHANGESSEED, SETNUMBEROFREPLICAS, GETEXCHANGESLIST, RUNFINALJOBS, ISENERGYNEEDED, GETBIAS, SETKBT, SETRESTART, READINPUTLINE };
namespace PLMD{
@@ -137,6 +137,7 @@ PlumedMain::PlumedMain():
word_map["getBias"]=GETBIAS;
word_map["setKbT"]=SETKBT;
word_map["setRestart"]=SETRESTART;
+ word_map["readInputLine"]=READINPUTLINE;
}
PlumedMain::~PlumedMain(){
@@ -297,6 +298,11 @@ void PlumedMain::cmd(const std::string & word,void*val){
if(val)readInputFile(static_cast<char*>(val));
else readInputFile("plumed.dat");
break;
+ case READINPUTLINE:
+ CHECK_INIT(initialized,word);
+ CHECK_NULL(val,word);
+ readInputLine(static_cast<char*>(val));
+ break;
case CLEAR:
CHECK_INIT(initialized,word);
actionSet.clearDelete();
@@ -533,6 +539,13 @@ void PlumedMain::readInputFile(std::string str){
pilots=actionSet.select<ActionPilot*>();
}
+void PlumedMain::readInputLine(const std::string & str){
+ plumed_assert(initialized);
+ if(str.empty()) return;
+ std::vector<std::string> words=Tools::getWords(str);
+ readInputWords(words);
+}
+
void PlumedMain::readInputWords(const std::vector<std::string> & words){
plumed_assert(initialized);
if(words.empty())return;
diff --git a/src/core/PlumedMain.h b/src/core/PlumedMain.h
index d66fd3c3f..7cfa1e528 100644
--- a/src/core/PlumedMain.h
+++ b/src/core/PlumedMain.h
@@ -196,6 +196,13 @@ public:
*/
void readInputWords(const std::vector<std::string> & str);
+/**
+ Read an input string.
+ \param str name of the string
+ At variance with readInputWords(), this is splitting the string into words
+*/
+ void readInputLine(const std::string & str);
+
/**
Initialize the object.
Should be called once.
--
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