Added code to expose the persistence_diagram class, the bottleneck_distance function and the point class to python.
Most of the commonly used methods for each class have been exported.
The constructor for point now requires that a data argument be provided along with x and y coord. This needs to be made optional.
The constructor for persistence_diagram could possibly be rewritten as well.
//#include <boost/archive/binary_oarchive.hpp>
#include "utilities/log.h"
#include "pdbdistance.h"
#include <topology/lsvineyard.h>
#include <fstream>
#include <string>
#include <sstream>
#include <boost/program_options.hpp>
void program_options(int argc, char* argv[], std::string& input_fn_list,
std::string& output_prefix,
bool& all_atoms,
bool& save_vines);
int main(int argc, char** argv)
{
#ifdef LOGGING
rlog::RLogInit(argc, argv);
#endif
std::string input_fn_list, output_fn;
bool all_atoms = false, save_vines = false;
program_options(argc, argv, input_fn_list, output_fn, all_atoms, save_vines);
// Compute initial filtration
std::vector<std::string> frame_fns;
std::ifstream in_fns(input_fn_list.c_str());
std::string fn;
while(std::getline(in_fns, fn))
frame_fns.push_back(fn);
std::ifstream in(frame_fns[0].c_str());
PDBDistanceGrid ginit(in, !all_atoms);
in.close();
typedef LSVineyard<Grid2D::CoordinateIndex, Grid2D> Grid2DVineyard;
Grid2DVineyard::LSFiltration simplices;
ginit.complex_generator(make_push_back_functor(simplices));
Grid2DVineyard::VertexComparison vcmp(ginit);
Grid2DVineyard::SimplexComparison scmp(vcmp);
simplices.sort(scmp);
std::cout << "Complex generated, size: " << simplices.size() << std::endl;
Grid2DVineyard v(ginit.begin(), ginit.end(), simplices, ginit);
std::cout << "Filtration generated, size: " << v.filtration().size() << std::endl;
std::cout << "Pairing computed" << std::endl;
// Process frames computing the vineyard
for (size_t i = 1; i < frame_fns.size(); ++i)
{
std::cout << "Processing " << frame_fns[i] << std::endl;
in.open(frame_fns[i].c_str());
v.compute_vineyard(PDBDistanceGrid(in, !all_atoms));
in.close();
}
std::cout << "Vineyard computed" << std::endl;
if (save_vines)
v.vineyard().save_vines(output_fn);
else
v.vineyard().save_edges(output_fn);
#if 0
std::ofstream ofs(output_fn.c_str(), std::ios::binary);
boost::archive::binary_oarchive oa(ofs);
oa << make_nvp("Filtration", pgf);
ofs.close();
#endif
}
void program_options(int argc, char* argv[], std::string& input_fn_list,
std::string& output_prefix,
bool& all_atoms,
bool& save_vines)
{
namespace po = boost::program_options;
po::options_description hidden("Hidden options");
hidden.add_options()
("input-fn-list", po::value<std::string>(&input_fn_list), "prefix of the input frames")
("output-prefix", po::value<std::string>(&output_prefix), "output prefix");
po::options_description visible("Allowed options", 100);
visible.add_options()
("all-atoms,a", po::bool_switch(&all_atoms), "process all atoms (not only alpha carbons)")
("save-vines,v", po::bool_switch(&save_vines), "save vines instead of edges")
("help,h", "produce help message");
#if LOGGING
std::vector<std::string> log_channels;
visible.add_options()
("log,l", po::value< std::vector<std::string> >(&log_channels), "log channels to turn on (info, debug, etc)");
#endif
po::positional_options_description pos;
pos.add("input-fn-list", 1);
pos.add("output-prefix", 1);
po::options_description all; all.add(visible).add(hidden);
po::variables_map vm;
po::store(po::command_line_parser(argc, argv).
options(all).positional(pos).run(), vm);
po::notify(vm);
#if LOGGING
for (std::vector<std::string>::const_iterator cur = log_channels.begin(); cur != log_channels.end(); ++cur)
stderrLog.subscribeTo( RLOG_CHANNEL(cur->c_str()) );
#endif
if (vm.count("help") || !vm.count("input-fn-list") || !vm.count("output-prefix"))
{
std::cout << "Usage: " << argv[0] << " [options] input-fn-list output-prefix" << std::endl;
std::cout << visible << std::endl;
std::cout << std::endl;
std::cout << "Computes a vineyard of the pairwise distance function for a sequence of PDB frames." << std::endl;
std::cout << "Frames are listed in input-fn-list file." << std::endl;
std::abort();
}
}