int main(){
std::ifstream file("/home/blacklizard/Desktop/MigrationLIst/bin/Debug/member.csv");
CSV * data = new CSV;
data->readAllRow(file);
data->writeToFile();
return 0;
}
FreeMillerLibrary::FreeMillerLibrary(std::string filename, double maxResolution)
{
double freeProportion = FileParser::getKey("FREE_MILLER_FRACTION", 0.05);
int spaceGroup = FileParser::getKey("SPACE_GROUP", 0);
std::vector<double> unitCell = FileParser::getKey("UNIT_CELL", std::vector<double>());
if (spaceGroup == 0)
{
std::cout << "Space group is unassigned! Please assign your space group using the command SPACE_GROUP in order to generate a free Miller set during refinement." << std::endl;
exit(1);
}
if (unitCell.size() == 0)
{
std::cout << "Please specify the UNIT_CELL in order to generate a free Miller set during refinement." << std::endl;
exit(1);
}
UnitCellLatticePtr lattice = UnitCellLatticePtr(new UnitCellLattice(unitCell[0], unitCell[1], unitCell[2],
unitCell[3], unitCell[4], unitCell[5], spaceGroup, maxResolution));
for (int i = 0; i < lattice->standardVectorCount(); i++)
{
vec3<int> oneVec = lattice->intVector(i);
double randomNumber = rand() / (double)RAND_MAX;
if (randomNumber < freeProportion)
{
freeIndices.push_back(oneVec);
}
}
if (filename != "")
{
CSV csv = CSV(3, "h", "k", "l");
for (int i = 0; i < freeIndexCount(); i++)
{
csv.addEntry(0, (double)freeIndices[i][0], (double)freeIndices[i][1], (double)freeIndices[i][2]);
}
csv.writeToFile(filename);
}
}
