cxx compiler option + style

Ithanil · Ithanil · commit 7500542b8362 · 2019-02-19T18:26:41.000+01:00
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -9,6 +9,7 @@ set(CMAKE_POSITION_INDEPENDENT_CODE ON)
 set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${USER_CXX_FLAGS}")
 
 # find packages
+message(STATUS "Configured CMAKE_CXX_COMPILER: ${CMAKE_CXX_COMPILER}")
 message(STATUS "Configured CMAKE_CXX_FLAGS: ${CMAKE_CXX_FLAGS}")
 
 find_package(MPI)
diff --git a/build.sh b/build.sh
@@ -1,8 +1,6 @@
 #!/bin/sh
-
-source ./config.sh
+. ./config.sh
 mkdir -p build
 cd build
-cmake -DUSER_CXX_FLAGS="${CXX_FLAGS}" ..
+cmake -DCMAKE_CXX_COMPILER="${CXX_COMPILER}" -DUSER_CXX_FLAGS="${CXX_FLAGS}" ..
 make
-cd ..
diff --git a/config_template.sh b/config_template.sh
@@ -1,8 +1,8 @@
 #!/bin/bash
 
+#C++ compiler
+CXX_COMPILER="g++"
+
 # C++ flags
 CXX_FLAGS="-O3 -flto -Wall -Wno-unused-function"
 
-# currently unused:
-# C++ compiler
-# CXX="g++"
diff --git a/examples/ex1/main.cpp b/examples/ex1/main.cpp
@@ -10,7 +10,7 @@
 // Observable functions
 class Parabola: public MCIObservableFunctionInterface{
 public:
-    Parabola(const int &ndim): MCIObservableFunctionInterface(ndim, 1) {}
+    explicit Parabola(const int &ndim): MCIObservableFunctionInterface(ndim, 1) {}
 
     void observableFunction(const double * in, double * out){
         out[0] = 4.*in[0] - in[0]*in[0];
@@ -19,7 +19,7 @@ class Parabola: public MCIObservableFunctionInterface{
 
 class NormalizedParabola: public MCIObservableFunctionInterface{
 public:
-    NormalizedParabola(const int &ndim): MCIObservableFunctionInterface(ndim, 1) {}
+    explicit NormalizedParabola(const int &ndim): MCIObservableFunctionInterface(ndim, 1) {}
 
     void observableFunction(const double * in, double * out){
         out[0] = (4. - in[0]) * 5.;
@@ -33,7 +33,7 @@ class NormalizedParabola: public MCIObservableFunctionInterface{
 // the 48 is for normalization (even if not strictly necessary)
 class NormalizedLine: public MCISamplingFunctionInterface{
 public:
-    NormalizedLine(const int &ndim): MCISamplingFunctionInterface(ndim, 1) {}
+    explicit NormalizedLine(const int &ndim): MCISamplingFunctionInterface(ndim, 1) {}
 
     void samplingFunction(const double * in, double * protovalue){
         protovalue[0] = 0.2 * abs(in[0]);
diff --git a/examples/ex1/run.sh b/examples/ex1/run.sh
@@ -1,5 +1,3 @@
-#!/bin/bash
-ORIGDIR=$(pwd)
+#!/bin/sh
 cd ../../build/examples
 ./ex1.exe
-cd "${ORIGDIR}"
diff --git a/examples/ex2/main.cpp b/examples/ex2/main.cpp
@@ -11,7 +11,7 @@
 // Observable functions
 class Parabola: public MCIObservableFunctionInterface{
 public:
-    Parabola(const int &ndim): MCIObservableFunctionInterface(ndim, 1) {}
+    explicit Parabola(const int &ndim): MCIObservableFunctionInterface(ndim, 1) {}
 
     void observableFunction(const double * in, double * out){
         out[0] = 4.*in[0] - in[0]*in[0];
@@ -20,7 +20,7 @@ class Parabola: public MCIObservableFunctionInterface{
 
 class NormalizedParabola: public MCIObservableFunctionInterface{
 public:
-    NormalizedParabola(const int &ndim): MCIObservableFunctionInterface(ndim, 1) {}
+    explicit NormalizedParabola(const int &ndim): MCIObservableFunctionInterface(ndim, 1) {}
 
     void observableFunction(const double * in, double * out){
         out[0] = (4. - in[0]) * 5.;
@@ -34,7 +34,7 @@ class NormalizedParabola: public MCIObservableFunctionInterface{
 // the 48 is for normalization (even if not strictly necessary)
 class NormalizedLine: public MCISamplingFunctionInterface{
 public:
-    NormalizedLine(const int &ndim): MCISamplingFunctionInterface(ndim, 1) {}
+    explicit NormalizedLine(const int &ndim): MCISamplingFunctionInterface(ndim, 1) {}
 
     void samplingFunction(const double * in, double * protovalue){
         protovalue[0] = 0.2 * abs(in[0]);
diff --git a/examples/ex2/run.sh b/examples/ex2/run.sh
@@ -1,5 +1,3 @@
-#!/bin/bash
-ORIGDIR=$(pwd)
+#!/bin/sh
 cd ../../build/examples
 mpirun -np $1 ./ex2.exe
-cd "${ORIGDIR}"
diff --git a/include/mci/MCICallBackOnAcceptanceInterface.hpp b/include/mci/MCICallBackOnAcceptanceInterface.hpp
@@ -22,7 +22,6 @@ class MCICallBackOnAcceptanceInterface
     // Call-back function, called if a move is accepted by the MCI Integrator
     virtual void callBackFunction(const double *in, const bool flag_observation) = 0;
     //                                   ^walker position
-
 };
 
 
diff --git a/include/mci/MCIObservableFunctionInterface.hpp b/include/mci/MCIObservableFunctionInterface.hpp
@@ -39,7 +39,6 @@ class MCIObservableFunctionInterface
     // Compute the observable and store it inside out
     virtual void observableFunction(const double * in, double * out) = 0;
     //                               ^input = walker positions  ^resulting observables
-
 };
 
 
diff --git a/include/mci/MCIntegrator.hpp b/include/mci/MCIntegrator.hpp
@@ -21,7 +21,6 @@ class MCI
     std::uniform_real_distribution<double> _rd;  //after initialization (done in the constructor) can be used with _rd(_rgen)
 
     int _ndim;  // number of dimensions
-    double ** _rrange;  // ranges for random initialization
     double ** _irange;  // integration ranges
     double _vol;  // Integration volume
 
@@ -86,13 +85,12 @@ class MCI
     void storeWalkerPositions();
 
 public:
-    MCI(const int & ndim);  //Constructor, need the number of dimensions
+    explicit MCI(const int & ndim);  //Constructor, need the number of dimensions
     ~MCI();  //Destructor
 
     // --- Setters
     void setSeed(const uint_fast64_t seed);
 
-    void setRRange(const double * const * rrange); // if set, initialize walkers within these bounds on every newRandomX(), else use irange
     void setIRange(const double * const * irange); // keep walkers within these bounds during integration (defaults to full range of double floats)
 
     void setX(const double * x);
@@ -118,7 +116,6 @@ class MCI
 
     // --- Getters
     int getNDim(){return _ndim;}
-    double getRRange(const int &i, const int &j){return *(*(_rrange+i)+j);}
     double getIRange(const int &i, const int &j){return *(*(_irange+i)+j);}
     double getX(const int &i){return *(_xold+i);}
     double getMRT2Step(const int &i){return *(_mrt2step+i);}
diff --git a/src/Estimators.cpp b/src/Estimators.cpp
@@ -85,10 +85,9 @@ namespace mci
 
         double *av = new double[MAX_BLOCKS-MIN_BLOCKS+1];
         double *err = new double[MAX_BLOCKS-MIN_BLOCKS+1];
-        int nblocks;
         for (int i1=0; i1<MAX_BLOCKS-MIN_BLOCKS+1; ++i1)
             {
-                nblocks=i1+MIN_BLOCKS;
+                const int nblocks=i1+MIN_BLOCKS;
                 BlockEstimator(n, x, nblocks, av+i1, err+i1);
                 //cout << "Nblocks = " << nblocks << "   average = " << *(av+i1) << "   error = " << *(err+i1) << endl;
             }
@@ -236,7 +235,6 @@ namespace mci
 
         for (int j=0; j<nblocks; ++j){ delete [] *(av+j); }
         delete [] av;
-
     }
 
 
diff --git a/src/MCIntegrator.cpp b/src/MCIntegrator.cpp
@@ -17,7 +17,6 @@ void MCI::integrate(const long &Nmc, double * average, double * error, const boo
         throw std::invalid_argument("The requested number of MC steps is smaller than the requested number of blocks.");
     }
 
-    long i,j;
     const bool fixedBlocks = (_nblocks>0);
     const long stepsPerBlock = fixedBlocks ? Nmc/_nblocks : 1;
     const long trueNmc = fixedBlocks ? stepsPerBlock*_nblocks : Nmc;
@@ -33,7 +32,7 @@ void MCI::integrate(const long &Nmc, double * average, double * error, const boo
 
     //allocation of the array where the data will be stored
     _datax = new double*[ndatax];
-    for (i=0; i<ndatax; ++i) { *(_datax+i) = new double[_nobsdim]; }
+    for (long i=0; i<ndatax; ++i) { *(_datax+i) = new double[_nobsdim]; }
 
     //sample the observables
     if (_flagobsfile) _obsfile.open(_pathobsfile);
@@ -47,8 +46,8 @@ void MCI::integrate(const long &Nmc, double * average, double * error, const boo
     //reduce block averages
     if (fixedBlocks) {
         const double fac = 1./stepsPerBlock;
-        for (i=0; i<ndatax; ++i) {
-            for (j=0; j<_nobsdim; ++j) {
+        for (long i=0; i<ndatax; ++i) {
+            for (int j=0; j<_nobsdim; ++j) {
                 *(*(_datax+i)+j) *= fac;
             }
         }
@@ -63,7 +62,7 @@ void MCI::integrate(const long &Nmc, double * average, double * error, const boo
         {
             mci::MultiDimUncorrelatedEstimator(ndatax, _nobsdim, _datax, average, error);
             if (!_flagpdf) {
-                for (i=0; i<_nobsdim; ++i) {
+                for (int i=0; i<_nobsdim; ++i) {
                     *(average+i) *=_vol;
                     *(error+i) *=_vol;
                 }
@@ -382,17 +381,9 @@ void MCI::updateX()
 
 void MCI::newRandomX()
 {
-    if (!_rrange) {
-        //generate a new random x (within the irange)
-        for (int i=0; i<_ndim; ++i) {
-            *(_xold+i) = *(*(_irange+i)) + ( *(*(_irange+i)+1) - *(*(_irange+i)) ) * _rd(_rgen);
-        }
-    }
-    else {
-        for (int i=0; i<_ndim; ++i) {
-            *(_xold+i) = *(*(_rrange+i)) + ( *(*(_rrange+i)+1) - *(*(_rrange+i)) ) * _rd(_rgen);
-        }
-        applyPBC(_xold);
+    //generate a new random x (within the irange)
+    for (int i=0; i<_ndim; ++i) {
+        *(_xold+i) = *(*(_irange+i)) + ( *(*(_irange+i)+1) - *(*(_irange+i)) ) * _rd(_rgen);
     }
 }
 
@@ -459,7 +450,6 @@ void MCI::computeObservables()
         {
             _obs[i]->computeObservables(_xold);
         }
-
 }
 
 
@@ -561,22 +551,6 @@ void MCI::setX(const double * x)
 }
 
 
-void MCI::setRRange(const double * const * rrange)
-{
-    // Set _rrange, the random initialization range
-
-    if (!_rrange) { // we need to allocate the array first
-        _rrange = new double*[_ndim];
-        for (int i=0; i<_ndim; ++i) {
-            *(_rrange+i) = new double[2];
-        }
-    }
-    for (int i=0; i<_ndim; ++i) {
-        *(*(_rrange+i)) = *(*(rrange+i));
-        *(*(_rrange+i)+1) = *(*(rrange+i)+1);
-    }
-}
-
 void MCI::setIRange(const double * const * irange)
 {
     // Set _irange and apply PBC to the initial walker position _x
@@ -607,8 +581,6 @@ MCI::MCI(const int & ndim)
     int i;
     // _ndim
     _ndim = ndim;
-    // _rrange
-    _rrange = nullptr; // per default we just use irange for randomNewX()
     // _irange
     _irange = new double*[_ndim];
     for (i=0; i<_ndim; ++i)
@@ -641,7 +613,7 @@ MCI::MCI(const int & ndim)
     // other controls, defaulting to auto behavior
     _NfindMRT2steps = -1;
     _NdecorrelationSteps = -1;
-    _nblocks = 0; // but defaulting to 16 would probably be better
+    _nblocks = 16; // defaulting to auto-blocking is not good idea, so we use 16 block default
 
     // probability density function
     _flagpdf = false;
@@ -663,10 +635,6 @@ MCI::MCI(const int & ndim)
 
 MCI::~MCI()
 {
-    if (_rrange) {
-        for (int i=0; i<_ndim; ++i){delete[] *(_rrange+i);}
-        delete [] _rrange;
-    }
     // _irange
     for (int i=0; i<_ndim; ++i){delete[] *(_irange+i);}
     delete[] _irange;
diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt
@@ -1,3 +1,4 @@
+include_directories(common/)
 link_libraries(mci)
 add_executable(check main.cpp)
 add_executable(ut1.exe ut1/main.cpp)
diff --git a/test/common/TestMCIFunctions.hpp b/test/common/TestMCIFunctions.hpp
@@ -0,0 +1,42 @@
+#ifndef TEST_MCI_FUNCTIONS
+#define TEST_MCI_FUNCTIONS
+
+class ThreeDimGaussianPDF: public MCISamplingFunctionInterface{
+public:
+    ThreeDimGaussianPDF(): MCISamplingFunctionInterface(3, 1){}
+    ~ThreeDimGaussianPDF(){}
+
+    void samplingFunction(const double *in, double * protovalues){
+        protovalues[0] = (in[0]*in[0]) + (in[1]*in[1]) + (in[2]*in[2]);
+    }
+
+
+    double getAcceptance(const double * protoold, const double * protonew){
+        return exp(-protonew[0]+protoold[0]);
+    }
+};
+
+class XSquared: public MCIObservableFunctionInterface{
+public:
+    XSquared(): MCIObservableFunctionInterface(3, 1){}
+    ~XSquared(){}
+
+    void observableFunction(const double * in, double * out){
+        out[0] = in[0] * in[0];
+    }
+};
+
+
+class XYZSquared: public MCIObservableFunctionInterface{
+public:
+    XYZSquared(): MCIObservableFunctionInterface(3, 3){}
+    ~XYZSquared(){}
+
+    void observableFunction(const double * in, double * out){
+        out[0] = in[0] * in[0];
+        out[1] = in[1] * in[1];
+        out[2] = in[2] * in[2];
+    }
+};
+
+#endif
diff --git a/test/main.cpp b/test/main.cpp
@@ -7,7 +7,7 @@
 class Constval: public MCIObservableFunctionInterface
 {
 public:
-    Constval(const int &ndim): MCIObservableFunctionInterface(ndim, 1) {}
+    explicit Constval(const int &ndim): MCIObservableFunctionInterface(ndim, 1) {}
 
     void observableFunction(const double * in, double * out)
     {
@@ -18,7 +18,7 @@ class Constval: public MCIObservableFunctionInterface
 class Polynom: public MCIObservableFunctionInterface
 {
 public:
-    Polynom(const int &ndim): MCIObservableFunctionInterface(ndim, 1) {}
+    explicit Polynom(const int &ndim): MCIObservableFunctionInterface(ndim, 1) {}
 
     void observableFunction(const double * in, double * out)
     {
@@ -33,7 +33,7 @@ class Polynom: public MCIObservableFunctionInterface
 class X2: public MCIObservableFunctionInterface
 {
 public:
-    X2(const int &ndim): MCIObservableFunctionInterface(ndim,1) {}
+    explicit X2(const int &ndim): MCIObservableFunctionInterface(ndim,1) {}
 
     void observableFunction(const double * in, double * out)
     {
@@ -48,7 +48,7 @@ class X2: public MCIObservableFunctionInterface
 class Gauss: public MCISamplingFunctionInterface
 {
 public:
-    Gauss(const int &ndim): MCISamplingFunctionInterface(ndim,1) {}
+    explicit Gauss(const int &ndim): MCISamplingFunctionInterface(ndim,1) {}
 
     void samplingFunction(const double * in, double * out)
     {
@@ -242,5 +242,4 @@ int main(){
     //cout << " + Acceptance = " << mci_1dgauss_complex.getAcceptanceRate() << endl << endl << endl;
     //delete[] average;
     //delete[] error;
-
 }
diff --git a/test/run.sh b/test/run.sh
@@ -1,8 +1,7 @@
-#!/bin/bash
+#!/bin/sh
 
 VALGRIND="valgrind --leak-check=full --track-origins=yes"
 
-ORIGDIR=$(pwd)
 cd ../build/test/
 ${VALGRIND} ./check
 for exe in ./ut*.exe; do
@@ -11,4 +10,3 @@ for exe in ./ut*.exe; do
     ${VALGRIND} ${exe}
     echo
 done
-cd ${ORIGDIR}
diff --git a/test/ut1/main.cpp b/test/ut1/main.cpp
diff --git a/test/ut2/main.cpp b/test/ut2/main.cpp
diff --git a/test/ut3/main.cpp b/test/ut3/main.cpp
