getDistances.cpp

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//============================================ ProSHADE
#include "../proshade/ProSHADE.h"

//============================================ Main
int main ( int argc,
           char **argv )
{
    //======================================== Default settings
    ProSHADE::ProSHADE_settings* setUp        = new ProSHADE::ProSHADE_settings ( );

    // ... Settings regarding resolutions
    setUp->mapResolution                      = 8.0;
    setUp->bandwidth                          = 0;
    setUp->glIntegOrder                       = 0;
    setUp->theta                              = 0;
    setUp->phi                                = 0;

    // ... Settings regarding B factors
    setUp->bFactorValue                       = 80.0;
    setUp->bFactorChange                      = 0.0;

    // ... Settings regarding concentric shells
    setUp->shellSpacing                       = 0.0;
    setUp->manualShells                       = 0;
    
    // ... Settings regarding phase
    setUp->usePhase                           = true;

    // ... Settings regarding map with phases
    setUp->useCOM                             = true;
    setUp->maskBlurFactor                     = 500.0;
    setUp->maskBlurFactorGiven                = false;

    // ... Settings regarding weighting the distances
    setUp->alpha                              = 1.0;
    setUp->mPower                             = 1.0;
    
    // ... Settings regarding bands to be ignored
    std::vector<int> lsToIgnore;
    lsToIgnore.emplace_back ( 0 );
    setUp->ignoreLs                           = lsToIgnore;

    // ... Settings regarding which distances to compute
    setUp->energyLevelDist                    = true;
    setUp->traceSigmaDist                     = true;
    setUp->fullRotFnDist                      = true;

    // ... Settings regarding hierarchical distance computation
    setUp->enLevelsThreshold                  = -999.9;
    setUp->trSigmaThreshold                   = -999.9;
    
    // ... Settings regarding the task
    setUp->taskToPerform                      = ProSHADE::Distances;
    
    // ... Settings regarding loudness
    setUp->verbose                            = -1;
    setUp->htmlReport                         = false;
    
    //======================================== Get files
    if ( argc < 3 )
    {
        std::cout << std::endl << "Usage: getDistances [filename1] [filename2] ... [filenameX] to get distances from [filename1] to all other files. Minimum of two files." << std::endl << std::endl;
        exit ( 0 );
    }
    else
    {
        for ( unsigned int iter = 1; iter < static_cast<unsigned int> ( argc ); iter++ )
        {
            setUp->structFiles.emplace_back   ( std::string ( argv[iter] ) );
        }
    }
    
    //======================================== Run ProSHADE
    ProSHADE::ProSHADE *run                   = new ProSHADE::ProSHADE ( setUp );
    
    //======================================== Get results
    std::vector<double> crossCorrDists        = run->getCrossCorrDists ( );
    std::vector<double> traceSigmaDists       = run->getTraceSigmaDists ( );
    std::vector<double> rotFunDists           = run->getRotFunctionDists ( );
    
    //======================================== Print results
    printf ( "ProSHADE library version: %s\n\n", run->getProSHADEVersion().c_str() );
    
    if ( crossCorrDists.size() > 0 )
    {
        printf ( "Energy Level Descriptor distances      :           %+.5f", crossCorrDists.at(0) );
        for ( unsigned int iter = 1; iter < static_cast<unsigned int> ( crossCorrDists.size() ); iter++ )
        {
            printf ( "\t%+.4f", crossCorrDists.at(iter) );
        }
        printf ( "\n" );
    }
    else
    {
        std::cerr << "!!! Error !!! ProSHADE failed to obtain distances, please see the standard error stream for details. Did you set the energyLevelDist settings to false? Terminating..." << std::endl;
        exit ( -1 );
    }
    
    if ( traceSigmaDists.size() > 0 )
    {
        printf ( "Trace Sigma Descriptor distances       :           %+.5f", traceSigmaDists.at(0) );
        for ( unsigned int iter = 1; iter < static_cast<unsigned int> ( traceSigmaDists.size() ); iter++ )
        {
            printf ( "\t%+.4f", traceSigmaDists.at(iter) );
        }
        printf ( "\n" );
    }
    else
    {
        std::cerr << "!!! Error !!! ProSHADE failed to obtain distances, please see the standard error stream for details. Did you set the traceSigmaDist settings to false? Terminating..." << std::endl;
        exit ( -1 );
    }
    
    if ( rotFunDists.size() > 0 )
    {
        printf ( "Rotation Function Descriptor distances :           %+.5f", rotFunDists.at(0) );
        for ( unsigned int iter = 1; iter < static_cast<unsigned int> ( rotFunDists.size() ); iter++ )
        {
            printf ( "\t%+.4f", rotFunDists.at(iter) );
        }
        printf ( "\n" );
    }
    else
    {
        std::cerr << "!!! Error !!! ProSHADE failed to obtain distances, please see the standard error stream for details. Did you set the fullRotFnDist settings to false? Terminating..." << std::endl;
        exit ( -1 );
    }
    
    for ( unsigned int iter = 1; iter < static_cast<unsigned int> ( setUp->structFiles.size() ); iter++ )
    {
        printf ( "Matching structure names               : %40s vs. %-40s\n", setUp->structFiles.at(0).c_str(), setUp->structFiles.at(iter).c_str() );
    }
    std::cout << std::endl;
    
    //======================================== Free memory
    delete setUp;
    delete run;

    //======================================== Done
    return 0;
}