diff --git a/Examples/changeFmaFormat.cpp b/Examples/changeFmaFormat.cpp
index 60248e0ce2e59609c7fff62ef5fe4d8d041fc6ef..e6d58119d3416cbe42b0dababd9eec4664e216aa 100644
--- a/Examples/changeFmaFormat.cpp
+++ b/Examples/changeFmaFormat.cpp
@@ -30,7 +30,7 @@
//! <b> General arguments:</b>
//! \param -help (-h) to see the parameters available in this driver
//! \param -fin name: file name to convert (with extension .fma (ascii) or bfma (binary)
-//! \param -fdlpoly name file coming from a DLpoly simulation
+//! \param -fdlpoly name file coming from a DLpoly simulation
//!
//! \param -fout name: generic name for files (without extension) and save data
//! with following format in name.fma or name.bfma if -bin is set"
@@ -46,11 +46,13 @@
int main(int argc, char ** argv){
+
FHelpDescribeAndExit(argc, argv,
"Driver to change the format of the input file. "
"fdlpoly is not supported for now.",
FParameterDefinitions::InputFile, FParameterDefinitions::OutputFile,
- FParameterDefinitions::OutputVisuFile, FParameterDefinitions::OutputBinFormat);
+ FParameterDefinitions::OutputVisuFile,FParameterDefinitions::FormatVisuFile,
+ FParameterDefinitions::OutputBinFormat);
FSize NbPoints;
FReal * particles = nullptr ;
diff --git a/Src/Utils/FCompareResults.hpp b/Src/Utils/FCompareResults.hpp
index da1c07db4f726e3adaaa045b796bfff137bd241f..a103ebfcf5c69cfeb747796b1fd517297bd4c5c0 100644
--- a/Src/Utils/FCompareResults.hpp
+++ b/Src/Utils/FCompareResults.hpp
@@ -34,10 +34,11 @@ int compareTwoArrays(const std::string &tag, const int &nbParticles, const clas
if(array1[idxPart].getPosition() != array2[idxPart].getPosition() ){
std::cerr <<"Wrong positions " <<std::endl
<< " P1: " <<array1[idxPart].getPosition()<<std::endl
- << " P2: " <<array2[idxPart].getPosition()<<std::endl;
+ << " P2: " <<array2[idxPart].getPosition()<<std::endl
+ << " error " <<array1[idxPart].getPosition()-array2[idxPart].getPosition()<<std::endl;
}
potentialDiff.add(array1[idxPart].getPotential(),array2[idxPart].getPotential());
- fx.add(array1[idxPart].getForces()[0],array1[idxPart].getForces()[0]);
+ fx.add(array1[idxPart].getForces()[0],array2[idxPart].getForces()[0]);
fy.add(array1[idxPart].getForces()[1],array2[idxPart].getForces()[1]);
fz.add(array1[idxPart].getForces()[2],array2[idxPart].getForces()[2]);
energy1 += array1[idxPart].getPhysicalValue() *array1[idxPart].getPotential() ;
diff --git a/Utils/noDist/compare2Files.cpp b/Utils/noDist/compare2Files.cpp
index 0c1ca493e128a8d4d42461b642cec94d9445165e..80d2c79308884547d162ce49c2de13c430c6abd0 100644
--- a/Utils/noDist/compare2Files.cpp
+++ b/Utils/noDist/compare2Files.cpp
@@ -41,10 +41,10 @@
int main(int argc, char ** argv){
- const FParameterNames LocalParameterEwald{
- {"-ewaldfile2"},
- "-ewaldfile2 name2 if name2 contains the result done by the ewald method for 1/r kernel"
- };
+// const FParameterNames LocalParameterEwald{
+// {"-ewaldfile2"},
+// "-ewaldfile2 name2 if name2 contains the result done by the ewald method for 1/r kernel"
+// };
FHelpDescribeAndExit(argc, argv,
"Driver to change the format of the input file.",
FParameterDefinitions::InputFileOne, FParameterDefinitions::InputFileTwow,
diff --git a/Utils/noDist/removeMoment.cpp b/Utils/noDist/removeMoment.cpp
index e1f046a78fcc646cf14f2abdb38a49920370ca77..6cc3f48470fea1aa199f5df09db5d64c06486fd9 100755
--- a/Utils/noDist/removeMoment.cpp
+++ b/Utils/noDist/removeMoment.cpp
@@ -50,7 +50,8 @@ void genDistusage() {
<< " -fout fileout.{bfma, fma) output file name "<< std::endl
<< " -Ewald2FMM to add the Electric Moment in the potential and the force " << std::endl
<< " -energy Value of the energy (Ewald)" << std::endl
- << " -FMM2Ewald to remove the Electric Moment in the potential and the force " << std::endl ;
+ << " -FMM2Ewald to remove the Electric Moment in the potential and the force " << std::endl
+ << " Scaling parameters: -noscale, -dlpoly, -stamp" <<std::endl;
std::cout << " -verbose : print index x y z fx fy fy Q and V" << std::endl;
exit(-1);
}
@@ -60,14 +61,9 @@ int main(int argc, char ** argv){
bool useDLPOLY=false,useFMA=false,useSTAMP=false;
//
FReal scaleEnergy, scaleForce ;
- const FReal r4pie0 = FReal(138935.4835);
const double q0 = 1.6021892e-19;
const double e0 = 8.854187e-12;
const double ang = 1.0e-10;
- const double Unsur4pie0 =8.98755179e+9; // 1.0/(4*FMath::FPi*e0); //8.98755179e+9 ;
- double D0 = 1.0;
-
- std::cout << "Unsur4pie0: " << Unsur4pie0 << " 8.98755179e+9 Diff " << Unsur4pie0-8.98755179e+9 <<std::endl;
if( argc == 1 ){
genDistusage() ;
@@ -88,17 +84,27 @@ int main(int argc, char ** argv){
scaleForce = 1.0 ;
// bool scale = true ;
if(FParameters::existParameter(argc, argv, "-dlpoly")){
+ const FReal r4pie0 = FReal(138935.4835);
// scale = false ;
scaleEnergy = r4pie0 / 418.4 ; // kcal mol^{-1}
scaleForce = -r4pie0 ; // 10 J mol^{-1} A^{-1}
- D0 = 1.0;
useDLPOLY = true ;
}
else if(FParameters::existParameter(argc, argv, "-stamp")){
+ // used in Stamp
+ const double Unsur4pie0 =8.98755179e+9; // 1.0/(4*FMath::FPi*e0); //8.98755179e+9 ;
scaleEnergy = q0*q0*Unsur4pie0 /ang;
- scaleForce = -scaleEnergy/ang;
- D0 = q0/ang/ang;
- useSTAMP = true;
+ scaleForce = -scaleEnergy/ang;
+ useSTAMP = true;
+ }
+ else if(FParameters::existParameter(argc, argv, "-noscale")){
+ scaleEnergy = 1.0;
+ scaleForce = -1.0;
+ }
+
+ else {
+ std::cout << "Parameter -dlpoly, -stamp, -noscale is not set" <<std::endl;
+ std::exit(-1);
}
std::cout <<"Scaling factor " <<std::endl
<< " Energy factor " << scaleEnergy<<std::endl
@@ -184,14 +190,7 @@ int main(int argc, char ** argv){
}
boxsize[0] = boxsize[1]= boxsize[2] = loaderFMA->getBoxWidth();
- // scaleEnergy /= boxsize[0] ;
- // scaleForce = -scaleEnergy/boxsize[0] ;
- // boxsize[0] = boxsize[1]= boxsize[2] = 1.0 ;
-
-
numberofParticles = loaderFMA->getNumberOfParticles() ;
- std::cout << " numberofParticles "<< std::endl;
-
particlesIn = new FmaRWParticle<8,8>[numberofParticles];
memset(particlesIn, 0, sizeof( FmaRWParticle<8,8>) * numberofParticles) ;
loaderFMA->fillParticle(particlesIn,numberofParticles);
@@ -200,6 +199,7 @@ int main(int argc, char ** argv){
counter.tic();
FPoint electricMoment(0.0,0.0,0.0) ;
+ FPoint xmin,xmax ;
// const --> then shared
//
@@ -247,7 +247,7 @@ int main(int argc, char ** argv){
std::cout << " -Ewald2FMM or -FMM2Ewald should be set"<<std::endl;
exit(EXIT_FAILURE);
}
- std::cout << "coeffCorrection: "<<coeffCorrection<<" " <<coeffCorrection*D0<< std::endl;
+ std::cout << "coeffCorrection: "<<coeffCorrection<< std::endl;
std::cout << "preScaleEnergy: "<<preScaleEnergy<<std::endl;
std::cout << "postScaleEnergy: "<<postScaleEnergy<<std::endl;
std::cout << "preScaleForce: "<<preScaleForce<<std::endl;
@@ -259,7 +259,7 @@ int main(int argc, char ** argv){
+ particlesIn[idx].getPosition().getZ()*electricMoment.getZ() ;
// Potential rescaling ( Not checked)
double P = particlesIn[idx].getPotential();
- particlesIn[idx].setPotential( P + tmp*coeffCorrection);
+ // particlesIn[idx].setPotential( P + tmp*coeffCorrection);
//
// Force rescaling
double * forces ;