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#include <fstream>
#include <BALL/QSAR/registry.h>
#include <BALL/QSAR/featureSelection.h>
#include <BALL/QSAR/configIO.h>
using namespace BALL::QSAR;
using namespace BALL;
void startModelCreation(std::ifstream& in, QSARData* q, String* data_filename)
{
ModelConfiguration conf = ConfigIO::readModelConfiguration(&in);
if(conf.done) return; // stop processing this section
bool created_data_object=0;
if(q==NULL || data_filename==NULL || conf.data_file!=*data_filename)
{
if(q==NULL)
{
q = new QSARData;
created_data_object=1;
}
q->readFromFile(conf.data_file);
if(data_filename) *data_filename = conf.data_file;
}
else
{
std::cout << "[ModelCreator debug-info:] QSARData object for file "<<conf.data_file<<" already in memory; not reading it again." << std::endl;
}
Registry reg;
Model* model;
bool kernel=0;
RegistryEntry* entry = reg.getEntry(conf.model_no);
if(entry->create!=NULL)
{
model = (*entry->create)(*q);
}
else
{
if(conf.kernel_type==0 || conf.kernel_par1==0)
{
std::cout<<"For kernel based model, kernel-type and kernel-parameter(s) must be specified!"<< std::endl;
return;
}
model = (*entry->createKernel1)(*q,conf.kernel_type,conf.kernel_par1, conf.kernel_par2);
kernel=1;
}
if(conf.model_parameters.size()>0)
{
model->setParameters(conf.model_parameters);
}
if(!conf.no_training && conf.optimize_model_parameters)
{
if(conf.k_fold==0)
{
std::cout << "'k_fold' must be set if model parameters are to be optimized!" << std::endl;
return;
}
model->optimizeParameters(conf.k_fold);
}
if(!conf.no_training && kernel && conf.grid_search_steps>0)
{
if(conf.k_fold==0)
{
std::cout << "'k_fold' must be set if grid search is to be done!" << std::endl;
return;
}
if(conf.grid_search_stepwidth==0 && conf.kernel_type!=2)
{
std::cout << "'grid_search_stepwidth' must be set if grid search is to be done!" << std::endl;
return;
}
((KernelModel*)model)->kernel->gridSearch(conf.grid_search_stepwidth, conf.grid_search_steps, conf.grid_search_recursions, conf.k_fold);
}
model->readTrainingData();
if(!conf.no_training)
{
try
{
model->train();
}
catch(BALL::Exception::GeneralException e)
{
std::cout << e.getMessage();
}
}
model->saveToFile(conf.output);
if(created_data_object) delete q;
delete model;
}
#ifndef EXT_MAIN
int main(int argc, char* argv[])
{
if(argc<2)
{
cout<<"Please specify configuration file!"<<endl;
return 0;
}
ifstream in(argv[1]);
if(!in)
{
cout<<"Configuration file '"<<argv[1]<<"' not found!"<<endl;
return 0;
}
String line;
for(int i=0;!in.eof();i++) // read ALL ModelCreator sections
{
for(int j=0;!in.eof();j++) // skip everthing until the beginning of the next model-section
{
getline(in,line);
if(!line.hasPrefix("[ModelCreator]")) continue;
else break;
}
if(!line.hasPrefix("[ModelCreator]")) break; // there are no (more) model-sections!
ConfigIO::putbackLine(&in,line);
startModelCreation(in,NULL,NULL);
}
}
#endif
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