From 8ab10ab847dfdf02205d269e46be82a55da141ac Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Fri, 29 Jan 2016 15:49:36 +0000
Subject: [PATCH] Small fix to ensure that you can perform multiple actions on
a calculated grid
---
src/analysis/Histogram.cpp | 1 +
src/gridtools/ConvertToFES.cpp | 2 +-
src/gridtools/FindContour.cpp | 4 ++--
src/gridtools/GridVessel.cpp | 6 +++++-
src/gridtools/GridVessel.h | 2 ++
src/gridtools/PrintCube.cpp | 2 +-
src/gridtools/PrintGrid.cpp | 2 +-
src/multicolvar/MultiColvarDensity.cpp | 7 +------
8 files changed, 14 insertions(+), 12 deletions(-)
diff --git a/src/analysis/Histogram.cpp b/src/analysis/Histogram.cpp
index d2519e7f9..73fde2065 100644
--- a/src/analysis/Histogram.cpp
+++ b/src/analysis/Histogram.cpp
@@ -208,6 +208,7 @@ void Histogram::performTask( const unsigned& task_index, const unsigned& current
}
void Histogram::performAnalysis(){
+ if( mygrid->wasreset() ) mygrid->clear();
runAllTasks(); mygrid->setNorm( getNormalization() );
}
diff --git a/src/gridtools/ConvertToFES.cpp b/src/gridtools/ConvertToFES.cpp
index eef7fd498..0d7ce6d8b 100644
--- a/src/gridtools/ConvertToFES.cpp
+++ b/src/gridtools/ConvertToFES.cpp
@@ -81,7 +81,7 @@ unsigned ConvertToFES::getNumberOfQuantities() const {
}
void ConvertToFES::performOperationsWithGrid( const bool& from_update ){
- outgrid->clear(); runAllTasks();
+ outgrid->clear(); runAllTasks(); outgrid->reset();
}
void ConvertToFES::performTask( const unsigned& task_index, const unsigned& current, MultiValue& myvals ) const {
diff --git a/src/gridtools/FindContour.cpp b/src/gridtools/FindContour.cpp
index ba1238444..889f757e5 100644
--- a/src/gridtools/FindContour.cpp
+++ b/src/gridtools/FindContour.cpp
@@ -143,7 +143,7 @@ void FindContour::performOperationsWithGrid( const bool& from_update ){
contour_points[npoints].resize( mygrid->getDimension() );
mygrid->getGridPointCoordinates( i, contour_points[npoints] );
// Setup direction vector
- direction[j]=0.9999*dx[j];
+ direction[j]=0.999999999*dx[j];
// And do proper search for contour point
mymin.linesearch( direction, contour_points[npoints], &FindContour::getDifferenceFromContour );
direction[j]=0.0; npoints++;
@@ -154,7 +154,7 @@ void FindContour::performOperationsWithGrid( const bool& from_update ){
}
// Clear the grid ready for next time
- if( from_update ) mygrid->clear();
+ if( from_update ) mygrid->reset();
of.printf("%u\n",npoints);
of.printf("Points found on isocontour\n");
diff --git a/src/gridtools/GridVessel.cpp b/src/gridtools/GridVessel.cpp
index 2b3fb4354..6c3b498b0 100644
--- a/src/gridtools/GridVessel.cpp
+++ b/src/gridtools/GridVessel.cpp
@@ -266,9 +266,13 @@ void GridVessel::getNeighbors( const std::vector<double>& pp, const std::vector<
}
}
-void GridVessel::clear(){
+void GridVessel::reset(){
if( !nomemory ) return ;
wascleared=true;
+}
+
+void GridVessel::clear(){
+ plumed_assert( wascleared );
data.assign( data.size(), 0.0 );
}
diff --git a/src/gridtools/GridVessel.h b/src/gridtools/GridVessel.h
index f18680b18..cdc74eac6 100644
--- a/src/gridtools/GridVessel.h
+++ b/src/gridtools/GridVessel.h
@@ -135,6 +135,8 @@ public:
double getGridExtent( const unsigned& i ) const ;
/// Clear all the data stored on the grid
virtual void clear();
+/// Reset the grid so that it is cleared at start of next time it is calculated
+ void reset();
/// This ensures that Gaussian cube fies are in correct units
void setCubeUnits( const double& units );
/// This ensures that Gaussian cube files are in correct units
diff --git a/src/gridtools/PrintCube.cpp b/src/gridtools/PrintCube.cpp
index f4955a9f5..09b216818 100644
--- a/src/gridtools/PrintCube.cpp
+++ b/src/gridtools/PrintCube.cpp
@@ -90,7 +90,7 @@ void PrintCube::performOperationsWithGrid( const bool& from_update ){
ofile.close();
// Clear the grid ready for next time
- if( from_update ) mygrid->clear();
+ if( from_update ) mygrid->reset();
}
}
diff --git a/src/gridtools/PrintGrid.cpp b/src/gridtools/PrintGrid.cpp
index a1ab19260..fde163336 100644
--- a/src/gridtools/PrintGrid.cpp
+++ b/src/gridtools/PrintGrid.cpp
@@ -98,7 +98,7 @@ void PrintGrid::performOperationsWithGrid( const bool& from_update ){
ofile.close();
// Clear the grid ready for next time
- if( from_update ) mygrid->clear();
+ if( from_update ) mygrid->reset();
}
}
diff --git a/src/multicolvar/MultiColvarDensity.cpp b/src/multicolvar/MultiColvarDensity.cpp
index 9d731faf6..d76188970 100644
--- a/src/multicolvar/MultiColvarDensity.cpp
+++ b/src/multicolvar/MultiColvarDensity.cpp
@@ -202,12 +202,7 @@ void MultiColvarDensity::update(){
}
}
for(unsigned i=0;i<directions.size();++i){ Tools::convert(min[i],gmin[i]); Tools::convert(max[i],gmax[i]); }
-
- if( plumed.getRestart() ){
- error("restarting of MultiColvarDensity is not yet implemented");
- } else {
- mygrid->setBounds( gmin, gmax, nbins, gspacing ); resizeFunctions();
- }
+ mygrid->clear(); mygrid->setBounds( gmin, gmax, nbins, gspacing ); resizeFunctions();
} else {
for(unsigned i=0;i<directions.size();++i){
double max; Tools::convert( mygrid->getMax()[i], max );
--
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