buildDatabase.cpp

//============================================ 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;
    
    // ... Setting regarding maps and removing noise
    setUp->noIQRsFromMap                      = 4.0;
    
    // ... 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->firstLineCOM                       = false;
    
    // ... Settings regarding space around the structure in lattice
    setUp->extraSpace                         = 8.0;
    
    // ... Settings regarding bands to be ignored
    std::vector<int> lsToIgnore;
    lsToIgnore.emplace_back ( 0 );
    setUp->ignoreLs                           = lsToIgnore;
    
    // ... Settings regarding the task
    setUp->taskToPerform                      = ProSHADE::BuildDB;
    
    // ... Settings regarding where and if to save the clear map
    setUp->clearMapData                       = true;
    
    // ... Settings regarding loudness
    setUp->verbose                            = -1;
    setUp->htmlReport                         = false;
    
    // ... Settings regarding the database
    setUp->databaseName                       = "";
    
    //======================================== Get files
    if ( argc < 3 )
    {
        std::cout << std::endl << "Usage: buildDatabase [dbName] [filename1] [filename2] ... [filenameX] build the database in [dbName] using files [filename1] to [filenameX]. Minimum of two files." << std::endl << std::endl;
        exit ( 0 );
    }
    else
    {
        setUp->databaseName                   = std::string ( argv[1] ) ;
        for ( unsigned int iter = 2; iter < static_cast<unsigned int> ( argc ); iter++ )
        {
            setUp->structFiles.emplace_back   ( std::string ( argv[iter] ) );
        }
    }
    
    //======================================== Run ProSHADE
    ProSHADE::ProSHADE *run                   = new ProSHADE::ProSHADE ( setUp );
    
    //======================================== Print results
    printf ( "ProSHADE library version: %s\n\n", run->getProSHADEVersion().c_str() );
    
    //======================================== Free memory
    delete setUp;
    delete run;

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