Add testSampleReader program

src/Makefile

@@ -71,6 +71,19 @@ CXXFLAGS += -DTARGET='"$(TARGET)"'
         ExtForceSet.o ExtForce.o PairExtForce.o AtomicExtForce.o \
         GlobalExtForce.o sampling.o
 	$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
+ testSampleReader: testSampleReader.o AtomSet.o Atom.o Species.o \
+        Wavefunction.o SlaterDet.o \
+        Basis.o FourierTransform.o Matrix.o Context.o \
+        sinft.o spline.o UnitCell.o \
+        Base64Transcoder.o Constraint.o ConstraintSet.o DistanceConstraint.o \
+        AngleConstraint.o TorsionConstraint.o PositionConstraint.o \
+        ExtForceSet.o ExtForce.o PairExtForce.o AtomicExtForce.o \
+        GlobalExtForce.o sampling.o \
+        SampleReader.o StructuredDocumentHandler.o \
+        SampleHandler.o AtomSetHandler.o WavefunctionHandler.o \
+        SpeciesReader.o SpeciesHandler.o \
+        XMLGFPreprocessor.o Base64Transcoder.o
+	$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
  testChargeDensity: testChargeDensity.o ChargeDensity.o \
         Wavefunction.o SlaterDet.o \
         Basis.o FourierTransform.o Matrix.o UnitCell.o Context.o \
@@ -667,7 +680,8 @@ UserInterface.o: UserInterface.h qbox_xmlns.h
 VWNFunctional.o: VWNFunctional.h XCFunctional.h
 VWNFunctional.o: XCFunctional.h
 Wavefunction.o: Wavefunction.h D3vector.h UnitCell.h SlaterDet.h Context.h
-Wavefunction.o: blacs.h Basis.h Matrix.h Timer.h jacobi.h SharedFilePtr.h
+Wavefunction.o: blacs.h Basis.h Matrix.h Timer.h FourierTransform.h jacobi.h
+Wavefunction.o: SharedFilePtr.h
 Wavefunction.o: D3vector.h UnitCell.h
 WavefunctionHandler.o: WavefunctionHandler.h StructureHandler.h UnitCell.h
 WavefunctionHandler.o: D3vector.h Wavefunction.h SlaterDet.h Context.h
@@ -751,6 +765,10 @@ testMatrix.o: Timer.h Context.h blacs.h Matrix.h
 testSample.o: Context.h blacs.h SlaterDet.h Basis.h D3vector.h UnitCell.h
 testSample.o: Matrix.h Timer.h Sample.h AtomSet.h Atom.h D3tensor.h blas.h
 testSample.o: ConstraintSet.h ExtForceSet.h Wavefunction.h Control.h
+testSampleReader.o: Context.h blacs.h SlaterDet.h Basis.h D3vector.h
+testSampleReader.o: UnitCell.h Matrix.h Timer.h Sample.h AtomSet.h Atom.h
+testSampleReader.o: D3tensor.h blas.h ConstraintSet.h ExtForceSet.h
+testSampleReader.o: Wavefunction.h Control.h SampleReader.h
 testSlaterDet.o: Context.h blacs.h SlaterDet.h Basis.h D3vector.h UnitCell.h
 testSlaterDet.o: Matrix.h Timer.h FourierTransform.h
 testSpecies.o: Species.h SpeciesReader.h

src/testSampleReader.C

+////////////////////////////////////////////////////////////////////////////////
+//
+// Copyright (c) 2008 The Regents of the University of California
+//
+// This file is part of Qbox
+//
+// Qbox is distributed under the terms of the GNU General Public License
+// as published by the Free Software Foundation, either version 2 of
+// the License, or (at your option) any later version.
+// See the file COPYING in the root directory of this distribution
+// or <http://www.gnu.org/licenses/>.
+//
+////////////////////////////////////////////////////////////////////////////////
+//
+// testSampleReader.C
+//
+// Test functionality of SampleReader
+// use: ./testSampleReader sample.xml
+//
+////////////////////////////////////////////////////////////////////////////////
+#include <iostream>
+using namespace std;
+
+#include "Context.h"
+#include "SlaterDet.h"
+#include "UnitCell.h"
+#include "Sample.h"
+#include "D3vector.h"
+#include "SampleReader.h"
+
+int main(int argc, char** argv)
+{
+  MPI_Init(&argc,&argv);
+  // extra scope to ensure that BlacsContext objects get destructed before
+  // the MPI_Finalize call
+  {
+    Context ctxt(MPI_COMM_WORLD);
+
+    char processor_name[MPI_MAX_PROCESSOR_NAME];
+    int namelen;
+    PMPI_Get_processor_name(processor_name,&namelen);
+    cout << " Process " << ctxt.mype() << " on " << processor_name << endl;
+
+    Sample* s = new Sample(ctxt);
+
+    SampleReader s_reader(s->ctxt_);
+    bool serial = false;
+    const char* filename = argv[1];
+
+    try
+    {
+      s_reader.readSample(*s,filename,serial);
+    }
+    catch ( const SampleReaderException& e )
+    {
+      cout << " SampleReaderException caught:" << endl;
+      cout << e.msg << endl;
+    }
+    catch (...)
+    {
+      cout << " testSampleReader: cannot load Sample" << endl;
+    }
+
+    //s->ctxt_.barrier();
+
+    if ( ctxt.onpe0() )
+    {
+      cout << filename << endl;
+      cout << s->atoms.size() << " atoms" << endl;
+      cout << s->wf.nel() << " electrons" << endl;
+    }
+  }
+  MPI_Finalize();
+  return 0;
+}