/*-
 * SPDX-License-Identifier: BSD-2-Clause
 *
 * Copyright (c) 2020 NKI/AVL, Netherlands Cancer Institute
 *
 * Redistribution and use in source and binary forms, with or without
 * modification, are permitted provided that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright notice, this
 *    list of conditions and the following disclaimer
 * 2. Redistributions in binary form must reproduce the above copyright notice,
 *    this list of conditions and the following disclaimer in the documentation
 *    and/or other materials provided with the distribution.
 *
 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
 * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
 * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
 * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
 * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
 * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
 * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
 * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
 * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
 * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 */

#include <cif++/structure/Structure.hpp>

#include <filesystem>
#include <fstream>
#include <iomanip>
#include <numeric>

#include <gxrio.hpp>

#if __cpp_lib_format
#include <format>
#else
#include <boost/format.hpp>
#endif

#include <cif++/pdb/Cif2PDB.hpp>
#include <cif++/cif/parser.hpp>
#include <cif++/pdb/PDB2Cif.hpp>
// #include <cif++/AtomShape.hpp>

namespace fs = std::filesystem;

extern int cif::VERBOSE;

namespace mmcif
{

// --------------------------------------------------------------------
// Atom

Atom::AtomImpl::AtomImpl(cif::Datablock &db, const std::string &id, cif::Row row)
	: mDb(db)
	, mID(id)
	, mRefcount(1)
	, mRow(row)
	, mCompound(nullptr)
{
	prefetch();
}

// constructor for a symmetry copy of an atom
Atom::AtomImpl::AtomImpl(const AtomImpl &impl, const Point &loc, const std::string &sym_op)
	: mDb(impl.mDb)
	, mID(impl.mID)
	, mType(impl.mType)

	, mAtomID(impl.mAtomID)
	, mCompID(impl.mCompID)
	, mAsymID(impl.mAsymID)
	, mSeqID(impl.mSeqID)
	, mAltID(impl.mAltID)
	, mAuthSeqID(impl.mAuthSeqID)

	, mLocation(loc)
	, mRefcount(1)
	, mRow(impl.mRow)
	, mCachedRefs(impl.mCachedRefs)
	, mCompound(impl.mCompound)
	, mSymmetryCopy(true)
	, mSymmetryOperator(sym_op)
{
}

void Atom::AtomImpl::prefetch()
{
	// Prefetch some data
	std::string symbol;
	cif::tie(symbol, mAtomID, mCompID, mAsymID, mSeqID, mAltID, mAuthSeqID) =
		mRow.get("type_symbol", "label_atom_id", "label_comp_id", "label_asym_id", "label_seq_id", "label_alt_id", "auth_seq_id");

	if (symbol != "X")
		mType = AtomTypeTraits(symbol).type();

	float x, y, z;
	cif::tie(x, y, z) = mRow.get("Cartn_x", "Cartn_y", "Cartn_z");

	mLocation = Point(x, y, z);
}

int Atom::AtomImpl::compare(const AtomImpl &b) const
{
	int d = mAsymID.compare(b.mAsymID);
	if (d == 0)
		d = mSeqID - b.mSeqID;
	if (d == 0)
		d = mAuthSeqID.compare(b.mAuthSeqID);
	if (d == 0)
		d = mAtomID.compare(b.mAtomID);

	return d;
}

bool Atom::AtomImpl::getAnisoU(float anisou[6]) const
{
	bool result = false;

	auto cat = mDb.get("atom_site_anisotrop");
	if (cat)
	{
		for (auto r : cat->find(cif::Key("id") == mID))
		{
			cif::tie(anisou[0], anisou[1], anisou[2], anisou[3], anisou[4], anisou[5]) =
				r.get("U[1][1]", "U[1][2]", "U[1][3]", "U[2][2]", "U[2][3]", "U[3][3]");
			result = true;
			break;
		}
	}

	return result;
}

int Atom::AtomImpl::charge() const
{
	auto formalCharge = mRow["pdbx_formal_charge"].as<std::optional<int>>();

	if (not formalCharge.has_value())
	{
		auto c = compound();

		if (c != nullptr and c->atoms().size() == 1)
			formalCharge = c->atoms().front().charge;
	}

	return formalCharge.value_or(0);
}

void Atom::AtomImpl::moveTo(const Point &p)
{
	assert(not mSymmetryCopy);
	if (mSymmetryCopy)
		throw std::runtime_error("Moving symmetry copy");

	if (not mClone)
	{
#if __cpp_lib_format
		mRow.assign("Cartn_x", std::format("{:.3f}", p.getX()), true, false);
		mRow.assign("Cartn_y", std::format("{:.3f}", p.getY()), true, false);
		mRow.assign("Cartn_z", std::format("{:.3f}", p.getZ()), true, false);
#else
		mRow.assign("Cartn_x", (boost::format("%.3f") % p.getX()).str(), true, false);
		mRow.assign("Cartn_y", (boost::format("%.3f") % p.getY()).str(), true, false);
		mRow.assign("Cartn_z", (boost::format("%.3f") % p.getZ()).str(), true, false);
#endif
	}

	mLocation = p;
}

const Compound *Atom::AtomImpl::compound() const
{
	if (mCompound == nullptr)
	{
		std::string compID = get_property("label_comp_id");

		mCompound = CompoundFactory::instance().create(compID);
	}

	return mCompound;
}

const std::string Atom::AtomImpl::get_property(const std::string_view name) const
{
	for (auto &&[tag, ref] : mCachedRefs)
	{
		if (tag == name)
			return ref.as<std::string>();
	}

	mCachedRefs.emplace_back(name, const_cast<cif::Row &>(mRow)[name]);
	return std::get<1>(mCachedRefs.back()).as<std::string>();
}

void Atom::AtomImpl::set_property(const std::string_view name, const std::string &value)
{
	for (auto &&[tag, ref] : mCachedRefs)
	{
		if (tag != name)
			continue;

		ref = value;
		return;
	}

	mCachedRefs.emplace_back(name, mRow[name]);
	std::get<1>(mCachedRefs.back()) = value;
}

Atom::Atom(cif::Datablock &db, cif::Row &row)
	: Atom(std::make_shared<AtomImpl>(db, row["id"].as<std::string>(), row))
{
}

Atom::Atom(const Atom &rhs, const Point &loc, const std::string &sym_op)
	: Atom(std::make_shared<AtomImpl>(*rhs.mImpl, loc, sym_op))
{
}

const cif::Row Atom::getRowAniso() const
{
	auto &db = mImpl->mDb;
	auto cat = db.get("atom_site_anisotrop");
	if (not cat)
		return {};
	else
		return cat->find1(cif::Key("id") == mImpl->mID);
}

float Atom::uIso() const
{
	float result;

	if (not get_property<std::string>("U_iso_or_equiv").empty())
		result = get_property<float>("U_iso_or_equiv");
	else if (not get_property<std::string>("B_iso_or_equiv").empty())
		result = get_property<float>("B_iso_or_equiv") / static_cast<float>(8 * kPI * kPI);
	else
		throw std::runtime_error("Missing B_iso or U_iso");

	return result;
}

std::string Atom::labelID() const
{
	return mImpl->mCompID + '_' + mImpl->mAsymID + '_' + std::to_string(mImpl->mSeqID) + ':' + mImpl->mAtomID;
}

std::string Atom::pdbID() const
{
	return get_property<std::string>("auth_comp_id") + '_' +
	       get_property<std::string>("auth_asym_id") + '_' +
	       get_property<std::string>("auth_seq_id") +
	       get_property<std::string>("pdbx_PDB_ins_code");
}

const Compound &Atom::compound() const
{
	auto result = impl().compound();

	if (result == nullptr)
	{
		if (cif::VERBOSE > 0)
			std::cerr << "Compound not found: '" << get_property<std::string>("label_comp_id") << '\'' << std::endl;

		throw std::runtime_error("no compound");
	}

	return *result;
}

int Atom::charge() const
{
	return impl().charge();
}

float Atom::occupancy() const
{
	return get_property<float>("occupancy");
}

std::string Atom::labelEntityID() const
{
	return get_property<std::string>("label_entity_id");
}

std::string Atom::authAtomID() const
{
	return get_property<std::string>("auth_atom_id");
}

std::string Atom::authCompID() const
{
	return get_property<std::string>("auth_comp_id");
}

std::string Atom::authAsymID() const
{
	return get_property<std::string>("auth_asym_id");
}

std::string Atom::pdbxAuthInsCode() const
{
	return get_property<std::string>("pdbx_PDB_ins_code");
}

std::string Atom::pdbxAuthAltID() const
{
	return get_property<std::string>("pdbx_auth_alt_id");
}

void Atom::translate(Point t)
{
	auto loc = location();
	loc += t;
	location(loc);
}

void Atom::rotate(Quaternion q)
{
	auto loc = location();
	loc.rotate(q);
	location(loc);
}

void Atom::translateAndRotate(Point t, Quaternion q)
{
	auto loc = location();
	loc += t;
	loc.rotate(q);
	location(loc);
}

void Atom::translateRotateAndTranslate(Point t1, Quaternion q, Point t2)
{
	auto loc = location();
	loc += t1;
	loc.rotate(q);
	loc += t2;
	location(loc);
}

bool Atom::operator==(const Atom &rhs) const
{
	if (mImpl == rhs.mImpl)
		return true;

	if (not(mImpl and rhs.mImpl))
		return false;

	return &mImpl->mDb == &rhs.mImpl->mDb and mImpl->mID == rhs.mImpl->mID;
}

std::ostream &operator<<(std::ostream &os, const Atom &atom)
{
	os << atom.labelCompID() << ' ' << atom.labelAsymID() << ':' << atom.labelSeqID() << ' ' << atom.labelAtomID();

	if (atom.isAlternate())
		os << '(' << atom.labelAltID() << ')';
	if (atom.authAsymID() != atom.labelAsymID() or atom.authSeqID() != std::to_string(atom.labelSeqID()) or atom.pdbxAuthInsCode().empty() == false)
		os << " [" << atom.authAsymID() << ':' << atom.authSeqID() << atom.pdbxAuthInsCode() << ']';

	return os;
}

// --------------------------------------------------------------------
// residue

Residue::Residue(Residue &&rhs)
	: mStructure(rhs.mStructure)
	, mCompoundID(std::move(rhs.mCompoundID))
	, mAsymID(std::move(rhs.mAsymID))
	, mSeqID(rhs.mSeqID)
	, mAuthSeqID(rhs.mAuthSeqID)
	, mAtoms(std::move(rhs.mAtoms))
{
	// std::cerr << "move constructor residue" << std::endl;
	rhs.mStructure = nullptr;
}

Residue &Residue::operator=(Residue &&rhs)
{
	// std::cerr << "move assignment residue" << std::endl;
	mStructure = rhs.mStructure;
	rhs.mStructure = nullptr;
	mCompoundID = std::move(rhs.mCompoundID);
	mAsymID = std::move(rhs.mAsymID);
	mSeqID = rhs.mSeqID;
	mAuthSeqID = rhs.mAuthSeqID;
	mAtoms = std::move(rhs.mAtoms);

	return *this;
}

Residue::~Residue()
{
	// std::cerr << "~Residue" << std::endl;
}

std::string Residue::entityID() const
{
	std::string result;

	if (not mAtoms.empty())
		result = mAtoms.front().labelEntityID();
	else if (mStructure != nullptr and not mAsymID.empty())
	{
		using namespace cif::literals;

		auto &db = mStructure->datablock();
		result = db["struct_asym"].find1<std::string>("id"_key == mAsymID, "entity_id");
	}

	return result;
}

EntityType Residue::entityType() const
{
	assert(mStructure);
	return mStructure->getEntityTypeForEntityID(entityID());
}

std::string Residue::authInsCode() const
{
	assert(mStructure);

	std::string result;
	if (not mAtoms.empty())
		result = mAtoms.front().get_property<std::string>("pdbx_PDB_ins_code");

	return result;
}

std::string Residue::authAsymID() const
{
	assert(mStructure);

	std::string result;
	if (not mAtoms.empty())
		result = mAtoms.front().get_property<std::string>("auth_asym_id");

	return result;
}

std::string Residue::authSeqID() const
{
	return mAuthSeqID;
}

const Compound &Residue::compound() const
{
	auto result = CompoundFactory::instance().create(mCompoundID);
	if (result == nullptr)
		throw std::runtime_error("Failed to create compound " + mCompoundID);
	return *result;
}

AtomView &Residue::atoms()
{
	if (mStructure == nullptr)
		throw std::runtime_error("Invalid Residue object");

	return mAtoms;
}

const AtomView &Residue::atoms() const
{
	if (mStructure == nullptr)
		throw std::runtime_error("Invalid Residue object");

	return mAtoms;
}

std::string Residue::unique_alt_id() const
{
	if (mStructure == nullptr)
		throw std::runtime_error("Invalid Residue object");

	auto firstAlt = std::find_if(mAtoms.begin(), mAtoms.end(), [](auto &a)
		{ return not a.labelAltID().empty(); });

	return firstAlt != mAtoms.end() ? firstAlt->labelAltID() : "";
}

void Residue::addAtom(Atom &atom)
{
	atom.set_property("label_comp_id", mCompoundID);
	atom.set_property("label_asym_id", mAsymID);
	if (mSeqID != 0)
		atom.set_property("label_seq_id", std::to_string(mSeqID));
	atom.set_property("auth_seq_id", mAuthSeqID);

	mAtoms.push_back(atom);
}

AtomView Residue::unique_atoms() const
{
	if (mStructure == nullptr)
		throw std::runtime_error("Invalid Residue object");

	AtomView result;
	std::string firstAlt;

	for (auto &atom : mAtoms)
	{
		auto alt = atom.labelAltID();
		if (alt.empty())
		{
			result.push_back(atom);
			continue;
		}

		if (firstAlt.empty())
			firstAlt = alt;
		else if (alt != firstAlt)
		{
			if (cif::VERBOSE > 0)
				std::cerr << "skipping alternate atom " << atom << std::endl;
			continue;
		}

		result.push_back(atom);
	}

	return result;
}

std::set<std::string> Residue::getAlternateIDs() const
{
	std::set<std::string> result;

	for (auto a : mAtoms)
	{
		auto alt = a.labelAltID();
		if (not alt.empty())
			result.insert(alt);
	}

	return result;
}

Atom Residue::atomByID(const std::string &atomID) const
{
	Atom result;

	for (auto &a : mAtoms)
	{
		if (a.labelAtomID() == atomID)
		{
			result = a;
			break;
		}
	}

	if (not result and cif::VERBOSE > 1)
		std::cerr << "Atom with atom_id " << atomID << " not found in residue " << mAsymID << ':' << mSeqID << std::endl;

	return result;
}

// Residue is a single entity if the atoms for the asym with mAsymID is equal
// to the number of atoms in this residue...  hope this is correct....
bool Residue::isEntity() const
{
	auto &db = mStructure->datablock();

	auto a1 = db["atom_site"].find(cif::Key("label_asym_id") == mAsymID);
	//	auto a2 = atoms();
	auto &a2 = mAtoms;

	return a1.size() == a2.size();
}

std::string Residue::authID() const
{
	return authAsymID() + authSeqID() + authInsCode();
}

std::string Residue::labelID() const
{
	if (mCompoundID == "HOH")
		return mAsymID + mAuthSeqID;
	else
		return mAsymID + std::to_string(mSeqID);
}

std::tuple<Point, float> Residue::centerAndRadius() const
{
	std::vector<Point> pts;
	for (auto &a : mAtoms)
		pts.push_back(a.location());

	auto center = Centroid(pts);
	float radius = 0;

	for (auto &pt : pts)
	{
		float d = static_cast<float>(Distance(pt, center));
		if (radius < d)
			radius = d;
	}

	return std::make_tuple(center, radius);
}

bool Residue::hasAlternateAtoms() const
{
	return std::find_if(mAtoms.begin(), mAtoms.end(), [](const Atom &atom)
			   { return atom.isAlternate(); }) != mAtoms.end();
}

std::set<std::string> Residue::getAtomIDs() const
{
	std::set<std::string> ids;
	for (auto a : mAtoms)
		ids.insert(a.labelAtomID());

	return ids;
}

AtomView Residue::getAtomsByID(const std::string &atomID) const
{
	AtomView atoms;
	for (auto a : mAtoms)
	{
		if (a.labelAtomID() == atomID)
			atoms.push_back(a);
	}
	return atoms;
}

std::ostream &operator<<(std::ostream &os, const Residue &res)
{
	os << res.compoundID() << ' ' << res.asymID() << ':' << res.seqID();

	if (res.authAsymID() != res.asymID() or res.authSeqID() != std::to_string(res.seqID()))
		os << " [" << res.authAsymID() << ':' << res.authSeqID() << ']';

	return os;
}

// --------------------------------------------------------------------
// monomer

Monomer::Monomer(const Polymer &polymer, size_t index, int seqID, const std::string &authSeqID, const std::string &compoundID)
	: Residue(*polymer.structure(), compoundID, polymer.asymID(), seqID, authSeqID)
	, mPolymer(&polymer)
	, mIndex(index)
{
}

Monomer::Monomer(Monomer &&rhs)
	: Residue(std::move(rhs))
	, mPolymer(rhs.mPolymer)
	, mIndex(rhs.mIndex)
{
	rhs.mPolymer = nullptr;
}

Monomer &Monomer::operator=(Monomer &&rhs)
{
	Residue::operator=(std::move(rhs));
	mPolymer = rhs.mPolymer;
	rhs.mPolymer = nullptr;
	mIndex = rhs.mIndex;

	return *this;
}

bool Monomer::is_first_in_chain() const
{
	return mIndex == 0;
}

bool Monomer::is_last_in_chain() const
{
	return mIndex + 1 == mPolymer->size();
}

bool Monomer::has_alpha() const
{
	return mIndex >= 1 and mIndex + 2 < mPolymer->size();
}

bool Monomer::has_kappa() const
{
	return mIndex >= 2 and mIndex + 2 < mPolymer->size();
}

float Monomer::phi() const
{
	float result = 360;

	try
	{
		if (mIndex > 0)
		{
			auto &prev = mPolymer->operator[](mIndex - 1);
			if (prev.mSeqID + 1 == mSeqID)
				result = static_cast<float>(DihedralAngle(prev.C().location(), N().location(), CAlpha().location(), C().location()));
		}
	}
	catch (const std::exception &ex)
	{
		if (cif::VERBOSE > 0)
			std::cerr << ex.what() << std::endl;
	}

	return result;
}

float Monomer::psi() const
{
	float result = 360;

	try
	{
		if (mIndex + 1 < mPolymer->size())
		{
			auto &next = mPolymer->operator[](mIndex + 1);
			if (mSeqID + 1 == next.mSeqID)
				result = static_cast<float>(DihedralAngle(N().location(), CAlpha().location(), C().location(), next.N().location()));
		}
	}
	catch (const std::exception &ex)
	{
		if (cif::VERBOSE > 0)
			std::cerr << ex.what() << std::endl;
	}

	return result;
}

float Monomer::alpha() const
{
	float result = 360;

	try
	{
		if (mIndex >= 1 and mIndex + 2 < mPolymer->size())
		{
			auto &prev = mPolymer->operator[](mIndex - 1);
			auto &next = mPolymer->operator[](mIndex + 1);
			auto &nextNext = mPolymer->operator[](mIndex + 2);

			result = static_cast<float>(DihedralAngle(prev.CAlpha().location(), CAlpha().location(), next.CAlpha().location(), nextNext.CAlpha().location()));
		}
	}
	catch (const std::exception &ex)
	{
		if (cif::VERBOSE > 0)
			std::cerr << ex.what() << std::endl;
	}

	return result;
}

float Monomer::kappa() const
{
	float result = 360;

	try
	{
		if (mIndex >= 2 and mIndex + 2 < mPolymer->size())
		{
			auto &prevPrev = mPolymer->operator[](mIndex - 2);
			auto &nextNext = mPolymer->operator[](mIndex + 2);

			if (prevPrev.mSeqID + 4 == nextNext.mSeqID)
			{
				double ckap = CosinusAngle(CAlpha().location(), prevPrev.CAlpha().location(), nextNext.CAlpha().location(), CAlpha().location());
				double skap = std::sqrt(1 - ckap * ckap);
				result = static_cast<float>(std::atan2(skap, ckap) * 180 / kPI);
			}
		}
	}
	catch (const std::exception &ex)
	{
		if (cif::VERBOSE > 0)
			std::cerr << "When trying to calculate kappa for " << asymID() << ':' << seqID() << ": "
					  << ex.what() << std::endl;
	}

	return result;
}

float Monomer::tco() const
{
	float result = 0.0;

	try
	{
		if (mIndex > 0)
		{
			auto &prev = mPolymer->operator[](mIndex - 1);
			if (prev.mSeqID + 1 == mSeqID)
				result = static_cast<float>(CosinusAngle(C().location(), O().location(), prev.C().location(), prev.O().location()));
		}
	}
	catch (const std::exception &ex)
	{
		if (cif::VERBOSE > 0)
			std::cerr << "When trying to calculate tco for " << asymID() << ':' << seqID() << ": "
					  << ex.what() << std::endl;
	}

	return result;
}

float Monomer::omega() const
{
	float result = 360;

	try
	{
		if (not is_last_in_chain())
			result = omega(*this, mPolymer->operator[](mIndex + 1));
	}
	catch (const std::exception &ex)
	{
		if (cif::VERBOSE > 0)
			std::cerr << "When trying to calculate omega for " << asymID() << ':' << seqID() << ": "
					  << ex.what() << std::endl;
	}

	return result;
}

const std::map<std::string, std::vector<std::string>> kChiAtomsMap = {
	{"ASP", {"CG", "OD1"}},
	{"ASN", {"CG", "OD1"}},
	{"ARG", {"CG", "CD", "NE", "CZ"}},
	{"HIS", {"CG", "ND1"}},
	{"GLN", {"CG", "CD", "OE1"}},
	{"GLU", {"CG", "CD", "OE1"}},
	{"SER", {"OG"}},
	{"THR", {"OG1"}},
	{"LYS", {"CG", "CD", "CE", "NZ"}},
	{"TYR", {"CG", "CD1"}},
	{"PHE", {"CG", "CD1"}},
	{"LEU", {"CG", "CD1"}},
	{"TRP", {"CG", "CD1"}},
	{"CYS", {"SG"}},
	{"ILE", {"CG1", "CD1"}},
	{"MET", {"CG", "SD", "CE"}},
	{"MSE", {"CG", "SE", "CE"}},
	{"PRO", {"CG", "CD"}},
	{"VAL", {"CG1"}}};

size_t Monomer::nrOfChis() const
{
	size_t result = 0;

	auto i = kChiAtomsMap.find(mCompoundID);
	if (i != kChiAtomsMap.end())
		result = i->second.size();

	return result;
}

float Monomer::chi(size_t nr) const
{
	float result = 0;

	try
	{
		auto i = kChiAtomsMap.find(mCompoundID);
		if (i != kChiAtomsMap.end() and nr < i->second.size())
		{
			std::vector<std::string> atoms{"N", "CA", "CB"};

			atoms.insert(atoms.end(), i->second.begin(), i->second.end());

			// in case we have a positive chiral volume we need to swap atoms
			if (chiralVolume() > 0)
			{
				if (mCompoundID == "LEU")
					atoms.back() = "CD2";
				if (mCompoundID == "VAL")
					atoms.back() = "CG2";
			}

			result = static_cast<float>(DihedralAngle(
				atomByID(atoms[nr + 0]).location(),
				atomByID(atoms[nr + 1]).location(),
				atomByID(atoms[nr + 2]).location(),
				atomByID(atoms[nr + 3]).location()));
		}
	}
	catch (const std::exception &e)
	{
		if (cif::VERBOSE > 0)
			std::cerr << e.what() << std::endl;
		result = 0;
	}

	return result;
}

bool Monomer::isCis() const
{
	bool result = false;

	if (mIndex + 1 < mPolymer->size())
	{
		auto &next = mPolymer->operator[](mIndex + 1);

		result = Monomer::isCis(*this, next);
	}

	return result;
}

bool Monomer::isComplete() const
{
	int seen = 0;
	for (auto &a : mAtoms)
	{
		if (a.labelAtomID() == "CA")
			seen |= 1;
		else if (a.labelAtomID() == "C")
			seen |= 2;
		else if (a.labelAtomID() == "N")
			seen |= 4;
		else if (a.labelAtomID() == "O")
			seen |= 8;
		// else if (a.labelAtomID() == "OXT")		seen |= 16;
	}
	return seen == 15;
}

bool Monomer::hasAlternateBackboneAtoms() const
{
	bool result = false;

	for (auto &a : mAtoms)
	{
		if (not a.isAlternate())
			continue;

		auto atomID = a.labelAtomID();
		if (atomID == "CA" or atomID == "C" or atomID == "N" or atomID == "O")
		{
			result = true;
			break;
		}
	}

	return result;
}

float Monomer::chiralVolume() const
{
	float result = 0;

	if (mCompoundID == "LEU")
	{
		auto centre = atomByID("CG");
		auto atom1 = atomByID("CB");
		auto atom2 = atomByID("CD1");
		auto atom3 = atomByID("CD2");

		result = DotProduct(atom1.location() - centre.location(),
			CrossProduct(atom2.location() - centre.location(), atom3.location() - centre.location()));
	}
	else if (mCompoundID == "VAL")
	{
		auto centre = atomByID("CB");
		auto atom1 = atomByID("CA");
		auto atom2 = atomByID("CG1");
		auto atom3 = atomByID("CG2");

		result = DotProduct(atom1.location() - centre.location(),
			CrossProduct(atom2.location() - centre.location(), atom3.location() - centre.location()));
	}

	return result;
}

bool Monomer::areBonded(const Monomer &a, const Monomer &b, float errorMargin)
{
	bool result = false;

	try
	{
		Point atoms[4] = {
			a.atomByID("CA").location(),
			a.atomByID("C").location(),
			b.atomByID("N").location(),
			b.atomByID("CA").location()};

		auto distanceCACA = Distance(atoms[0], atoms[3]);
		double omega = DihedralAngle(atoms[0], atoms[1], atoms[2], atoms[3]);

		bool cis = std::abs(omega) <= 30.0;
		float maxCACADistance = cis ? 3.0f : 3.8f;

		result = std::abs(distanceCACA - maxCACADistance) < errorMargin;
	}
	catch (...)
	{
	}

	return result;
}

float Monomer::omega(const mmcif::Monomer &a, const mmcif::Monomer &b)
{
	float result = 360;

	try
	{
		result = static_cast<float>(DihedralAngle(
			a.atomByID("CA").location(),
			a.atomByID("C").location(),
			b.atomByID("N").location(),
			b.atomByID("CA").location()));
	}
	catch (...)
	{
	}

	return result;
}

bool Monomer::isCis(const mmcif::Monomer &a, const mmcif::Monomer &b)
{
	return omega(a, b) < 30.0f;
}

// --------------------------------------------------------------------
// polymer

Polymer::Polymer(const Structure &s, const std::string &entityID, const std::string &asymID)
	: mStructure(const_cast<Structure *>(&s))
	, mEntityID(entityID)
	, mAsymID(asymID)
	, mPolySeq(s.category("pdbx_poly_seq_scheme"), cif::Key("asym_id") == mAsymID and cif::Key("entity_id") == mEntityID)
{
	std::map<size_t, size_t> ix;

	reserve(mPolySeq.size());

	for (auto r : mPolySeq)
	{
		int seqID;
		std::string compoundID, authSeqID;
		cif::tie(seqID, authSeqID, compoundID) = r.get("seq_id", "auth_seq_num", "mon_id");

		size_t index = size();

		// store only the first
		if (not ix.count(seqID))
		{
			ix[seqID] = index;
			emplace_back(*this, index, seqID, authSeqID, compoundID);
		}
		else if (cif::VERBOSE > 0)
		{
			Monomer m{*this, index, seqID, authSeqID, compoundID};
			std::cerr << "Dropping alternate residue " << m << std::endl;
		}
	}
}

std::string Polymer::chainID() const
{
	return mPolySeq.front()["pdb_strand_id"].as<std::string>();
}

Monomer &Polymer::getBySeqID(int seqID)
{
	for (auto &m : *this)
		if (m.seqID() == seqID)
			return m;

	throw std::runtime_error("Monomer with seqID " + std::to_string(seqID) + " not found in polymer " + mAsymID);
}

const Monomer &Polymer::getBySeqID(int seqID) const
{
	for (auto &m : *this)
		if (m.seqID() == seqID)
			return m;

	throw std::runtime_error("Monomer with seqID " + std::to_string(seqID) + " not found in polymer " + mAsymID);
}

int Polymer::Distance(const Monomer &a, const Monomer &b) const
{
	int result = std::numeric_limits<int>::max();

	if (a.asymID() == b.asymID())
	{
		int ixa = std::numeric_limits<int>::max(), ixb = std::numeric_limits<int>::max();

		int ix = 0, f = 0;
		for (auto &m : *this)
		{
			if (m.seqID() == a.seqID())
				ixa = ix, ++f;
			if (m.seqID() == b.seqID())
				ixb = ix, ++f;
			if (f == 2)
			{
				result = std::abs(ixa - ixb);
				break;
			}
		}
	}

	return result;
}

// --------------------------------------------------------------------

Sugar::Sugar(const Branch &branch, const std::string &compoundID,
	const std::string &asymID, int authSeqID)
	: Residue(branch.structure(), compoundID, asymID, 0, std::to_string(authSeqID))
	, mBranch(&branch)
{
}

Sugar::Sugar(Sugar &&rhs)
	: Residue(std::forward<Residue>(rhs))
	, mBranch(rhs.mBranch)
{

}

Sugar &Sugar::operator=(Sugar &&rhs)
{
	if (this != &rhs)
	{
		Residue::operator=(std::forward<Residue>(rhs));
		mBranch = rhs.mBranch;
	}

	return *this;
}

// bool Sugar::hasLinkedSugarAtLeavingO(int leavingO) const
// {
// 	return false;
// }

// Sugar &Sugar::operator[](int leavingO)
// {
// 	throw std::logic_error("not implemented");
// }

// const Sugar &Sugar::operator[](int leavingO) const
// {
// 	throw std::logic_error("not implemented");
// }

std::string Sugar::name() const
{
	std::string result;

	if (mCompoundID == "MAN")
		result += "alpha-D-mannopyranose";
	else if (mCompoundID == "BMA")
		result += "beta-D-mannopyranose";
	else if (mCompoundID == "NAG")
		result += "2-acetamido-2-deoxy-beta-D-glucopyranose";
	else if (mCompoundID == "NDG")
		result += "2-acetamido-2-deoxy-alpha-D-glucopyranose";
	else if (mCompoundID == "FUC")
		result += "alpha-L-fucopyranose";
	else if (mCompoundID == "FUL")
		result += "beta-L-fucopyranose";
	else
	{
		auto compound = CompoundFactory::instance().create(mCompoundID);
		if (compound)
			result += compound->name();
		else
			result += mCompoundID;
	}

	return result;
}

Branch::Branch(Structure &structure, const std::string &asymID)
	: mStructure(&structure)
	, mAsymID(asymID)
{
	using namespace cif::literals;

	auto &db = structure.datablock();
	auto &struct_asym = db["struct_asym"];
	auto &branch_scheme = db["pdbx_branch_scheme"];
	auto &branch_link = db["pdbx_entity_branch_link"];

	for (const auto &[entity_id] : struct_asym.find<std::string>("id"_key == asymID, "entity_id"))
	{
		for (const auto &[comp_id, num] : branch_scheme.find<std::string, int>(
				 "asym_id"_key == asymID, "mon_id", "pdb_seq_num"))
		{
			emplace_back(*this, comp_id, asymID, num);
		}

		for (const auto &[num1, num2, atom1, atom2] : branch_link.find<size_t, size_t, std::string, std::string>(
				 "entity_id"_key == entity_id, "entity_branch_list_num_1", "entity_branch_list_num_2", "atom_id_1", "atom_id_2"))
		{
			if (not cif::iequals(atom1, "c1"))
				throw std::runtime_error("invalid pdbx_entity_branch_link");

			auto &s1 = at(num1 - 1);
			auto &s2 = at(num2 - 1);

			s1.setLink(s2.atomByID(atom2));
		}

		break;
	}
}

void Branch::linkAtoms()
{
	using namespace cif::literals;

	auto &db = mStructure->datablock();
	auto &branch_link = db["pdbx_entity_branch_link"];

	auto entity_id = front().entityID();

	for (const auto &[num1, num2, atom1, atom2] : branch_link.find<size_t, size_t, std::string, std::string>(
			 "entity_id"_key == entity_id, "entity_branch_list_num_1", "entity_branch_list_num_2", "atom_id_1", "atom_id_2"))
	{
		if (not cif::iequals(atom1, "c1"))
			throw std::runtime_error("invalid pdbx_entity_branch_link");

		auto &s1 = at(num1 - 1);
		auto &s2 = at(num2 - 1);

		s1.setLink(s2.atomByID(atom2));
	}
}

std::string Branch::name() const
{
	return empty() ? "" : name(front());
}

std::string Branch::name(const Sugar &s) const
{
	using namespace cif::literals;

	std::string result;

	for (auto &sn : *this)
	{
		if (not sn.getLink() or sn.getLink().authSeqID() != s.authSeqID())
			continue;

		auto n = name(sn) + "-(1-" + sn.getLink().labelAtomID().substr(1) + ')';

		result = result.empty() ? n : result + "-[" + n + ']';
	}

	if (not result.empty() and result.back() != ']')
		result += '-';

	return result + s.name();
}

float Branch::weight() const
{
	return std::accumulate(begin(), end(), 0.f, [](float sum, const Sugar &s)
		{
		auto compound = mmcif::CompoundFactory::instance().create(s.compoundID());
		if (compound)
			sum += compound->formulaWeight();
		return sum; });
}

// --------------------------------------------------------------------
// File

void File::load(const std::filesystem::path &path)
{
	gxrio::ifstream in(path);

	auto ext = path.extension().string();
	if (ext == ".gz" or ext = ".xz")
		ext = path.stem().extension().string();

	if (ext == ".pdb" or ext == ".ent")
		ReadPDBFile(in, *this);
	else
		cif::File::load(in);

	// validate, otherwise lots of functionality won't work
	loadDictionary("mmcif_pdbx");
	if (not isValid() and cif::VERBOSE >= 0)
		std::cerr << "Invalid mmCIF file" << (cif::VERBOSE > 0 ? "." : " use --verbose option to see errors") << std::endl;
}

void File::save(const std::filesystem::path &path)
{
	gxrio::ostream outFile(path);

	auto ext = path.extension().string();
	if (ext == ".gz" or ext = ".xz")
		ext = path.stem().extension().string();

	if (ext == ".pdb" or ext == ".ent")
		WritePDBFile(outFile, data());
	else
		cif::File::save(outFile);
}

// --------------------------------------------------------------------
//	Structure

Structure::Structure(cif::Datablock &db, size_t modelNr, StructureOpenOptions options)
	: mDb(db)
	, mModelNr(modelNr)
{
	auto &atomCat = db["atom_site"];

	loadAtomsForModel(options);

	// Check to see if we should actually load another model?
	if (mAtoms.empty() and mModelNr == 1)
	{
		std::optional<size_t> model_nr;
		cif::tie(model_nr) = atomCat.front().get("pdbx_PDB_model_num");
		if (model_nr and *model_nr != mModelNr)
		{
			if (cif::VERBOSE > 0)
				std::cerr << "No atoms loaded for model 1, trying model " << *model_nr << std::endl;
			mModelNr = *model_nr;
			loadAtomsForModel(options);
		}
	}

	if (mAtoms.empty())
	{
		if (cif::VERBOSE >= 0)
			std::cerr << "Warning: no atoms loaded" << std::endl;
	}
	else
		loadData();
}

void Structure::loadAtomsForModel(StructureOpenOptions options)
{
	auto &db = datablock();
	auto &atomCat = db["atom_site"];

	for (auto &a : atomCat)
	{
		std::string id, type_symbol;
		std::optional<size_t> model_nr;

		cif::tie(id, type_symbol, model_nr) = a.get("id", "type_symbol", "pdbx_PDB_model_num");

		if (model_nr and *model_nr != mModelNr)
			continue;

		if ((options bitand StructureOpenOptions::SkipHydrogen) and type_symbol == "H")
			continue;

		emplace_atom(std::make_shared<Atom::AtomImpl>(db, id, a));
	}
}

Structure::Structure(const Structure &s)
	: mDb(s.mDb)
	, mModelNr(s.mModelNr)
{
	mAtoms.reserve(s.mAtoms.size());
	for (auto &atom : s.mAtoms)
		emplace_atom(atom.clone());

	loadData();
}

Structure::~Structure()
{
}

void Structure::loadData()
{
	auto &polySeqScheme = category("pdbx_poly_seq_scheme");

	for (const auto &[asymID, entityID] : polySeqScheme.rows<std::string,std::string>("asym_id", "entity_id"))
	{
		if (mPolymers.empty() or mPolymers.back().asymID() != asymID or mPolymers.back().entityID() != entityID)
			mPolymers.emplace_back(*this, entityID, asymID);
	}

	auto &branchScheme = category("pdbx_branch_scheme");

	for (const auto &[asymID] : branchScheme.rows<std::string>("asym_id"))
	{
		if (mBranches.empty() or mBranches.back().asymID() != asymID)
			mBranches.emplace_back(*this, asymID);
	}

	auto &nonPolyScheme = category("pdbx_nonpoly_scheme");

	for (const auto&[asymID, monID, pdbSeqNum] : nonPolyScheme.rows<std::string,std::string,std::string>("asym_id", "mon_id", "pdb_seq_num"))
		mNonPolymers.emplace_back(*this, monID, asymID, 0, pdbSeqNum);

	// place atoms in residues

	using key_type = std::tuple<std::string, int, std::string>;
	std::map<key_type, Residue *> resMap;

	for (auto &poly : mPolymers)
	{
		for (auto &res : poly)
			resMap[{res.asymID(), res.seqID(), res.authSeqID()}] = &res;
	}

	for (auto &res : mNonPolymers)
		resMap[{res.asymID(), res.seqID(), res.mAuthSeqID}] = &res;

	std::set<std::string> sugars;
	for (auto &branch : mBranches)
	{
		for (auto &sugar : branch)
		{
			resMap[{sugar.asymID(), sugar.seqID(), sugar.authSeqID()}] = &sugar;
			sugars.insert(sugar.compoundID());
		}
	}

	for (auto &atom : mAtoms)
	{
		key_type k(atom.labelAsymID(), atom.labelSeqID(), atom.authSeqID());
		auto ri = resMap.find(k);

		if (ri == resMap.end())
		{
			if (cif::VERBOSE > 0)
				std::cerr << "Missing residue for atom " << atom << std::endl;

			// see if it might match a non poly
			for (auto &res : mNonPolymers)
			{
				if (res.asymID() != atom.labelAsymID())
					continue;

				res.addAtom(atom);
				break;
			}

			continue;
		}

		ri->second->addAtom(atom);
	}

	for (auto &branch : mBranches)
		branch.linkAtoms();
}

EntityType Structure::getEntityTypeForEntityID(const std::string entityID) const
{
	using namespace cif::literals;

	auto &db = datablock();

	auto &entity = db["entity"];
	auto entityType = entity.find1<std::string>("id"_key == entityID, "type");

	EntityType result;

	if (cif::iequals(entityType, "polymer"))
		result = EntityType::Polymer;
	else if (cif::iequals(entityType, "non-polymer"))
		result = EntityType::NonPolymer;
	else if (cif::iequals(entityType, "macrolide"))
		result = EntityType::Macrolide;
	else if (cif::iequals(entityType, "water"))
		result = EntityType::Water;
	else if (cif::iequals(entityType, "branched"))
		result = EntityType::Branched;
	else
		throw std::runtime_error("Unknown entity type " + entityType);

	return result;
}

EntityType Structure::getEntityTypeForAsymID(const std::string asymID) const
{
	using namespace cif::literals;

	auto &db = datablock();

	auto &struct_asym = db["struct_asym"];
	auto entityID = struct_asym.find1<std::string>("id"_key == asymID, "entity_id");

	return getEntityTypeForEntityID(entityID);
}

AtomView Structure::waters() const
{
	using namespace cif::literals;

	AtomView result;

	auto &db = datablock();

	// Get the entity id for water. Watch out, structure may not have water at all
	auto &entityCat = db["entity"];
	for (const auto &[waterEntityID] : entityCat.find<std::string>("type"_key == "water", "id"))
	{
		for (auto &a : mAtoms)
		{
			if (a.get_property<std::string>("label_entity_id") == waterEntityID)
				result.push_back(a);
		}

		break;
	}

	return result;
}

Atom Structure::getAtomByID(const std::string &id) const
{
	assert(mAtoms.size() == mAtomIndex.size());

	int L = 0, R = mAtoms.size() - 1;
	while (L <= R)
	{
		int i = (L + R) / 2;

		const Atom &atom = mAtoms[mAtomIndex[i]];

		int d = atom.id().compare(id);

		if (d == 0)
			return atom;

		if (d < 0)
			L = i + 1;
		else
			R = i - 1;
	}

	throw std::out_of_range("Could not find atom with id " + id);
}

Atom Structure::getAtomByLabel(const std::string &atomID, const std::string &asymID, const std::string &compID, int seqID, const std::string &altID)
{
	for (auto &a : mAtoms)
	{
		if (a.labelAtomID() == atomID and
			a.labelAsymID() == asymID and
			a.labelCompID() == compID and
			a.labelSeqID() == seqID and
			a.labelAltID() == altID)
		{
			return a;
		}
	}

	throw std::out_of_range("Could not find atom with specified label");
}

Atom Structure::getAtomByPosition(Point p) const
{
	double distance = std::numeric_limits<double>::max();
	size_t index = std::numeric_limits<size_t>::max();

	for (size_t i = 0; i < mAtoms.size(); ++i)
	{
		auto &a = mAtoms.at(i);

		auto d = Distance(a.location(), p);
		if (d < distance)
		{
			distance = d;
			index = i;
		}
	}

	if (index < mAtoms.size())
		return mAtoms.at(index);

	return {};
}

Atom Structure::getAtomByPositionAndType(Point p, std::string_view type, std::string_view res_type) const
{
	double distance = std::numeric_limits<double>::max();
	size_t index = std::numeric_limits<size_t>::max();

	for (size_t i = 0; i < mAtoms.size(); ++i)
	{
		auto &a = mAtoms.at(i);

		if (a.labelCompID() != res_type)
			continue;

		if (a.labelAtomID() != type)
			continue;

		auto d = Distance(a.location(), p);
		if (d < distance)
		{
			distance = d;
			index = i;
		}
	}

	if (index < mAtoms.size())
		return mAtoms.at(index);

	return {};
}

Polymer &Structure::getPolymerByAsymID(const std::string &asymID)
{
	for (auto &poly : mPolymers)
	{
		if (poly.asymID() != asymID)
			continue;

		return poly;
	}

	throw std::runtime_error("Polymer with asym id " + asymID + " not found");
}

Residue &Structure::getResidue(const std::string &asymID, int seqID, const std::string &authSeqID)
{
	if (seqID == 0)
	{
		for (auto &res : mNonPolymers)
		{
			if (res.asymID() == asymID and (authSeqID.empty() or res.authSeqID() == authSeqID))
				return res;
		}
	}

	for (auto &poly : mPolymers)
	{
		if (poly.asymID() != asymID)
			continue;

		for (auto &res : poly)
		{
			if (res.seqID() == seqID)
				return res;
		}
	}

	for (auto &branch : mBranches)
	{
		if (branch.asymID() != asymID)
			continue;

		for (auto &sugar : branch)
		{
			if (sugar.asymID() == asymID and sugar.authSeqID() == authSeqID)
				return sugar;
		}
	}

	std::string desc = asymID;

	if (seqID != 0)
		desc += "/" + std::to_string(seqID);
	
	if (not authSeqID.empty())
		desc += "-" + authSeqID;

	throw std::out_of_range("Could not find residue " + desc);
}

Residue &Structure::getResidue(const std::string &asymID, const std::string &compID, int seqID, const std::string &authSeqID)
{
	if (seqID == 0)
	{
		for (auto &res : mNonPolymers)
		{
			if (res.asymID() == asymID and res.authSeqID() == authSeqID and res.compoundID() == compID)
				return res;
		}
	}

	for (auto &poly : mPolymers)
	{
		if (poly.asymID() != asymID)
			continue;

		for (auto &res : poly)
		{
			if (res.seqID() == seqID and res.compoundID() == compID)
				return res;
		}
	}

	for (auto &branch : mBranches)
	{
		if (branch.asymID() != asymID)
			continue;

		for (auto &sugar : branch)
		{
			if (sugar.asymID() == asymID and sugar.authSeqID() == authSeqID and sugar.compoundID() == compID)
				return sugar;
		}
	}

	std::string desc = asymID;

	if (seqID != 0)
		desc += "/" + std::to_string(seqID);
	
	if (not authSeqID.empty())
		desc += "-" + authSeqID;

	throw std::out_of_range("Could not find residue " + desc + " of type " + compID);
}

Branch &Structure::getBranchByAsymID(const std::string &asymID)
{
	for (auto &branch : mBranches)
	{
		if (branch.asymID() == asymID)
			return branch;
	}

	throw std::runtime_error("Branch not found for asym id " + asymID);
}

std::string Structure::insertCompound(const std::string &compoundID, bool isEntity)
{
	using namespace cif::literals;

	auto compound = CompoundFactory::instance().create(compoundID);
	if (compound == nullptr)
		throw std::runtime_error("Trying to insert unknown compound " + compoundID + " (not found in CCD)");

	cif::Datablock &db = datablock();

	auto &chemComp = db["chem_comp"];
	auto r = chemComp.find(cif::Key("id") == compoundID);
	if (r.empty())
	{
		chemComp.emplace({{"id", compoundID},
			{"name", compound->name()},
			{"formula", compound->formula()},
			{"formula_weight", compound->formulaWeight()},
			{"type", compound->type()}});
	}

	std::string entity_id;

	if (isEntity)
	{
		auto &pdbxEntityNonpoly = db["pdbx_entity_nonpoly"];
		try
		{
			entity_id = pdbxEntityNonpoly.find1<std::string>("comp_id"_key == compoundID, "entity_id");
		}
		catch (const std::exception &ex)
		{
			auto &entity = db["entity"];
			entity_id = entity.getUniqueID("");

			entity.emplace({{"id", entity_id},
				{"type", "non-polymer"},
				{"pdbx_description", compound->name()},
				{"formula_weight", compound->formulaWeight()}});

			pdbxEntityNonpoly.emplace({{"entity_id", entity_id},
				{"name", compound->name()},
				{"comp_id", compoundID}});
		}
	}

	return entity_id;
}

// --------------------------------------------------------------------

Atom &Structure::emplace_atom(Atom &&atom)
{
	int L = 0, R = mAtomIndex.size() - 1;
	while (L <= R)
	{
		int i = (L + R) / 2;

		const Atom &ai = mAtoms[mAtomIndex[i]];

		int d = ai.id().compare(atom.id());

		if (d == 0)
			throw std::runtime_error("Duplicate atom ID " + atom.id());

		if (d < 0)
			L = i + 1;
		else
			R = i - 1;
	}

	mAtomIndex.insert(mAtomIndex.begin() + R + 1, mAtoms.size());

	return mAtoms.emplace_back(std::move(atom));
}

void Structure::removeAtom(Atom &a, bool removeFromResidue)
{
	using namespace cif::literals;

	cif::Datablock &db = datablock();

	auto &atomSites = db["atom_site"];
	atomSites.erase("id"_key == a.id());

	if (removeFromResidue)
	{
		try
		{
			auto &res = getResidue(a);
			res.mAtoms.erase(std::remove(res.mAtoms.begin(), res.mAtoms.end(), a), res.mAtoms.end());
		}
		catch (const std::exception &ex)
		{
			if (cif::VERBOSE > 0)
				std::cerr << "Error removing atom from residue: " << ex.what() << std::endl;
		}
	}

	assert(mAtomIndex.size() == mAtoms.size());

#ifndef NDEBUG
	bool removed = false;
#endif

	int L = 0, R = mAtomIndex.size() - 1;
	while (L <= R)
	{
		int i = (L + R) / 2;

		const Atom &atom = mAtoms[mAtomIndex[i]];

		int d = atom.id().compare(a.id());

		if (d == 0)
		{
			mAtoms.erase(mAtoms.begin() + mAtomIndex[i]);

			auto ai = mAtomIndex[i];
			mAtomIndex.erase(mAtomIndex.begin() + i);

			for (auto &j : mAtomIndex)
			{
				if (j > ai)
					--j;
			}
#ifndef NDEBUG
			removed = true;
#endif
			break;
		}

		if (d < 0)
			L = i + 1;
		else
			R = i - 1;
	}
#ifndef NDEBUG
	assert(removed);
#endif
}

void Structure::swapAtoms(Atom a1, Atom a2)
{
	cif::Datablock &db = datablock();
	auto &atomSites = db["atom_site"];

	try
	{
		auto r1 = atomSites.find1(cif::Key("id") == a1.id());
		auto r2 = atomSites.find1(cif::Key("id") == a2.id());

		auto l1 = r1["label_atom_id"];
		auto l2 = r2["label_atom_id"];
		l1.swap(l2);

		std::swap(a1.mImpl->mAtomID, a2.mImpl->mAtomID);

		auto l3 = r1["auth_atom_id"];
		auto l4 = r2["auth_atom_id"];
		l3.swap(l4);
	}
	catch (const std::exception &ex)
	{
		std::throw_with_nested(std::runtime_error("Failed to swap atoms"));
	}
}

void Structure::moveAtom(Atom a, Point p)
{
	a.location(p);
}

void Structure::changeResidue(Residue &res, const std::string &newCompound,
	const std::vector<std::tuple<std::string, std::string>> &remappedAtoms)
{
	using namespace cif::literals;

	cif::Datablock &db = datablock();
	std::string asymID = res.asymID();

	const auto compound = CompoundFactory::instance().create(newCompound);
	if (not compound)
		throw std::runtime_error("Unknown compound " + newCompound);

	// First make sure the compound is already known or insert it.
	// And if the residue is an entity, we must make sure it exists

	std::string entityID;
	if (res.isEntity())
	{
		// create a copy of the entity first
		auto &entity = db["entity"];

		try
		{
			entityID = entity.find1<std::string>("type"_key == "non-polymer" and "pdbx_description"_key == compound->name(), "id");
		}
		catch (const std::exception &ex)
		{
			entityID = entity.getUniqueID("");
			entity.emplace({{"id", entityID},
				{"type", "non-polymer"},
				{"pdbx_description", compound->name()},
				{"formula_weight", compound->formulaWeight()}});
		}

		auto &pdbxEntityNonpoly = db["pdbx_entity_nonpoly"];
		pdbxEntityNonpoly.emplace({{"entity_id", entityID},
			{"name", compound->name()},
			{"comp_id", newCompound}});

		auto &pdbxNonPolyScheme = db["pdbx_nonpoly_scheme"];
		for (auto &nps : pdbxNonPolyScheme.find("asym_id"_key == asymID))
		{
			nps.assign("mon_id", newCompound, true);
			nps.assign("auth_mon_id", newCompound, true);
			nps.assign("entity_id", entityID, true);
		}

		// create rest
		auto &chemComp = db["chem_comp"];
		if (not chemComp.exists(cif::Key("id") == newCompound))
		{
			chemComp.emplace({{"id", newCompound},
				{"name", compound->name()},
				{"formula", compound->formula()},
				{"formula_weight", compound->formulaWeight()},
				{"type", compound->type()}});
		}

		// update the struct_asym for the new entity
		db["struct_asym"].update_value("id"_key == asymID, "entity_id", entityID);
	}
	else
		insertCompound(newCompound, false);

	res.setCompoundID(newCompound);

	auto &atomSites = db["atom_site"];
	auto atoms = res.atoms();

	for (const auto &[a1, a2] : remappedAtoms)
	{
		auto i = find_if(atoms.begin(), atoms.end(), [id = a1](const Atom &a)
			{ return a.labelAtomID() == id; });
		if (i == atoms.end())
		{
			if (cif::VERBOSE >= 0)
				std::cerr << "Missing atom for atom ID " << a1 << std::endl;
			continue;
		}

		auto r = atomSites.find(cif::Key("id") == i->id());

		if (r.size() != 1)
			continue;

		if (a2.empty() or a2 == ".")
			removeAtom(*i);
		else if (a1 != a2)
		{
			auto ra = r.front();
			ra["label_atom_id"] = a2;
			ra["auth_atom_id"] = a2;
			ra["type_symbol"] = AtomTypeTraits(compound->getAtomByID(a2).typeSymbol).symbol();
		}
	}

	for (auto a : atoms)
	{
		atomSites.update_value(cif::Key("id") == a.id(), "label_comp_id", newCompound);
		atomSites.update_value(cif::Key("id") == a.id(), "auth_comp_id", newCompound);
	}
}

void Structure::removeResidue(Residue &res)
{
	using namespace cif::literals;

	cif::Datablock &db = datablock();

	auto atoms = res.atoms();

	switch (res.entityType())
	{
		case EntityType::Polymer:
		{
			Monomer &monomer = dynamic_cast<Monomer &>(res);

			db["pdbx_poly_seq_scheme"].erase(
				"asym_id"_key == res.asymID() and
				"seq_id"_key == res.seqID());

			for (auto &poly : mPolymers)
				poly.erase(std::remove(poly.begin(), poly.end(), monomer), poly.end());
			break;
		}

		case EntityType::NonPolymer:
			db["pdbx_nonpoly_scheme"].erase("asym_id"_key == res.asymID());
			db["struct_asym"].erase("id"_key == res.asymID());
			mNonPolymers.erase(std::remove(mNonPolymers.begin(), mNonPolymers.end(), res), mNonPolymers.end());
			break;

		case EntityType::Water:
			db["pdbx_nonpoly_scheme"].erase("asym_id"_key == res.asymID());
			mNonPolymers.erase(std::remove(mNonPolymers.begin(), mNonPolymers.end(), res), mNonPolymers.end());
			break;

		case EntityType::Branched:
		{
			Sugar &sugar = dynamic_cast<Sugar&>(res);

			removeSugar(sugar);

			atoms.clear();
			break;
		}

		case EntityType::Macrolide:
			// TODO: Fix this?
			throw std::runtime_error("no support for macrolides yet");
	}

	for (auto atom : atoms)
		removeAtom(atom, false);
}

void Structure::removeSugar(Sugar &sugar)
{
	using namespace cif::literals;

	std::string asym_id = sugar.asymID();
	Branch &branch = getBranchByAsymID(asym_id);
	auto si = std::find(branch.begin(), branch.end(), sugar);
	if (si == branch.end())
		throw std::runtime_error("Sugar not part of branch");
	size_t six = si - branch.begin();

	if (six == 0)	// first sugar, means the death of this branch
		removeBranch(branch);
	else
	{
		std::set<size_t> dix;
		std::stack<size_t> test;
		test.push(sugar.num());

		while (not test.empty())
		{
			auto tix = test.top();
			test.pop();

			if (dix.count(tix))
				continue;
			
			dix.insert(tix);

			for (auto atom : branch[tix - 1].atoms())
				removeAtom(atom, false);

			for (auto &s : branch)
			{
				if (s.getLinkNr() == tix)
					test.push(s.num());
			}
		}

		branch.erase(remove_if(branch.begin(), branch.end(), [dix](const Sugar &s) { return dix.count(s.num()); }), branch.end());

		cif::Datablock &db = datablock();

		auto entity_id = createEntityForBranch(branch);

		// Update the entity id of the asym
		auto &struct_asym = db["struct_asym"];
		auto r = struct_asym.find1("id"_key == asym_id);
		r["entity_id"] = entity_id;

		for (auto &sugar : branch)
		{
			for (auto atom : sugar.atoms())
				atom.set_property("label_entity_id", entity_id);
		}

		auto &pdbx_branch_scheme = db["pdbx_branch_scheme"];
		pdbx_branch_scheme.erase("asym_id"_key == asym_id);

		for (auto &sugar : branch)
		{
			pdbx_branch_scheme.emplace({
				{"asym_id", asym_id},
				{"entity_id", entity_id},
				{"num", sugar.num()},
				{"mon_id", sugar.compoundID()},

				{"pdb_asym_id", asym_id},
				{"pdb_seq_num", sugar.num()},
				{"pdb_mon_id", sugar.compoundID()},

				// TODO: need fix, collect from nag_atoms?
				{"auth_asym_id", asym_id},
				{"auth_mon_id", sugar.compoundID()},
				{"auth_seq_num", sugar.authSeqID()},

				{"hetero", "n"}
			});
		}
	}
}

void Structure::removeBranch(Branch &branch)
{
	using namespace cif::literals;

	auto &db = datablock();

	db["pdbx_branch_scheme"].erase("asym_id"_key == branch.asymID());
	db["struct_asym"].erase("id"_key == branch.asymID());

	for (auto &sugar : branch)
	{
		auto atoms = sugar.atoms();
		for (auto atom : atoms)
			removeAtom(atom);
	}

	mBranches.erase(remove(mBranches.begin(), mBranches.end(), branch), mBranches.end());
}

std::string Structure::createNonPolyEntity(const std::string &comp_id)
{
	return insertCompound(comp_id, true);
}

std::string Structure::createNonpoly(const std::string &entity_id, const std::vector<mmcif::Atom> &atoms)
{
	using namespace cif::literals;

	cif::Datablock &db = datablock();
	auto &struct_asym = db["struct_asym"];
	std::string asym_id = struct_asym.getUniqueID();

	struct_asym.emplace({
		{"id", asym_id},
		{"pdbx_blank_PDB_chainid_flag", "N"},
		{"pdbx_modified", "N"},
		{"entity_id", entity_id},
		{"details", "?"}
	});

	std::string comp_id = db["pdbx_entity_nonpoly"].find1<std::string>("entity_id"_key == entity_id, "comp_id");

	auto &atom_site = db["atom_site"];

	auto &res = mNonPolymers.emplace_back(*this, comp_id, asym_id, 0, "1");

	for (auto &atom : atoms)
	{
		auto atom_id = atom_site.getUniqueID("");

		auto &&[row, inserted] = atom_site.emplace({
			{"group_PDB", atom.get_property<std::string>("group_PDB")},
			{"id", atom_id},
			{"type_symbol", atom.get_property<std::string>("type_symbol")},
			{"label_atom_id", atom.get_property<std::string>("label_atom_id")},
			{"label_alt_id", atom.get_property<std::string>("label_alt_id")},
			{"label_comp_id", comp_id},
			{"label_asym_id", asym_id},
			{"label_entity_id", entity_id},
			{"label_seq_id", "."},
			{"pdbx_PDB_ins_code", ""},
			{"Cartn_x", atom.get_property<std::string>("Cartn_x")},
			{"Cartn_y", atom.get_property<std::string>("Cartn_y")},
			{"Cartn_z", atom.get_property<std::string>("Cartn_z")},
			{"occupancy", atom.get_property<std::string>("occupancy")},
			{"B_iso_or_equiv", atom.get_property<std::string>("B_iso_or_equiv")},
			{"pdbx_formal_charge", atom.get_property<std::string>("pdbx_formal_charge")},
			{"auth_seq_id", 1},
			{"auth_comp_id", comp_id},
			{"auth_asym_id", asym_id},
			{"auth_atom_id", atom.get_property<std::string>("label_atom_id")},
			{"pdbx_PDB_model_num", 1}
		});

		auto &newAtom = emplace_atom(std::make_shared<Atom::AtomImpl>(db, atom_id, row));
		res.addAtom(newAtom);
	}

	auto &pdbx_nonpoly_scheme = db["pdbx_nonpoly_scheme"];
	int ndb_nr = pdbx_nonpoly_scheme.find("asym_id"_key == asym_id and "entity_id"_key == entity_id).size() + 1;
	pdbx_nonpoly_scheme.emplace({
		{"asym_id", asym_id},
		{"entity_id", entity_id},
		{"mon_id", comp_id},
		{"ndb_seq_num", ndb_nr},
		{"pdb_seq_num", res.authSeqID()},
		{"auth_seq_num", res.authSeqID()},
		{"pdb_mon_id", comp_id},
		{"auth_mon_id", comp_id},
		{"pdb_strand_id", asym_id},
		{"pdb_ins_code", "."},
	});

	return asym_id;
}

std::string Structure::createNonpoly(const std::string &entity_id, std::vector<std::vector<cif::Item>> &atom_info)
{
	using namespace cif::literals;

	cif::Datablock &db = datablock();
	auto &struct_asym = db["struct_asym"];
	std::string asym_id = struct_asym.getUniqueID();

	struct_asym.emplace({
		{"id", asym_id},
		{"pdbx_blank_PDB_chainid_flag", "N"},
		{"pdbx_modified", "N"},
		{"entity_id", entity_id},
		{"details", "?"}
	});

	std::string comp_id = db["pdbx_entity_nonpoly"].find1<std::string>("entity_id"_key == entity_id, "comp_id");

	auto &atom_site = db["atom_site"];

	auto &res = mNonPolymers.emplace_back(*this, comp_id, asym_id, 0, "1");

	auto appendUnlessSet = [](std::vector<cif::Item> &ai, cif::Item &&i)
	{
		if (find_if(ai.begin(), ai.end(), [name = i.name()](cif::Item &ci)
				{ return ci.name() == name; }) == ai.end())
			ai.emplace_back(std::move(i));
	};

	for (auto &atom : atom_info)
	{
		auto atom_id = atom_site.getUniqueID("");

		appendUnlessSet(atom, {"group_PDB", "HETATM"});
		appendUnlessSet(atom, {"id", atom_id});
		appendUnlessSet(atom, {"label_comp_id", comp_id});
		appendUnlessSet(atom, {"label_asym_id", asym_id});
		appendUnlessSet(atom, {"label_seq_id", ""});
		appendUnlessSet(atom, {"label_entity_id", entity_id});
		appendUnlessSet(atom, {"auth_comp_id", comp_id});
		appendUnlessSet(atom, {"auth_asym_id", asym_id});
		appendUnlessSet(atom, {"auth_seq_id", 1});
		appendUnlessSet(atom, {"pdbx_PDB_model_num", 1});
		appendUnlessSet(atom, {"label_alt_id", ""});

		auto &&[row, inserted] = atom_site.emplace(atom.begin(), atom.end());

		auto &newAtom = emplace_atom(std::make_shared<Atom::AtomImpl>(db, atom_id, row));
		res.addAtom(newAtom);
	}

	auto &pdbx_nonpoly_scheme = db["pdbx_nonpoly_scheme"];
	int ndb_nr = pdbx_nonpoly_scheme.find("asym_id"_key == asym_id and "entity_id"_key == entity_id).size() + 1;
	pdbx_nonpoly_scheme.emplace({
		{"asym_id", asym_id},
		{"entity_id", entity_id},
		{"mon_id", comp_id},
		{"ndb_seq_num", ndb_nr},
		{"pdb_seq_num", res.authSeqID()},
		{"auth_seq_num", res.authSeqID()},
		{"pdb_mon_id", comp_id},
		{"auth_mon_id", comp_id},
		{"pdb_strand_id", asym_id},
		{"pdb_ins_code", "."},
	});

	return asym_id;
}

Branch &Structure::createBranch(std::vector<std::vector<cif::Item>> &nag_atoms)
{
	// sanity check
	for (auto &nag_atom : nag_atoms)
	{
		for (auto info : nag_atom)
		{
			if (info.name() == "label_comp_id" and info.value() != "NAG")
				throw std::logic_error("The first sugar in a branch should be a NAG");
		}
	}

	using namespace cif::literals;

	cif::Datablock &db = datablock();
	auto &struct_asym = db["struct_asym"];
	std::string asym_id = struct_asym.getUniqueID();

	auto &branch = mBranches.emplace_back(*this, asym_id);
	auto &sugar = branch.emplace_back(branch, "NAG", asym_id, 1);
	auto tmp_entity_id = db["entity"].getUniqueID("");

	auto &atom_site = db["atom_site"];

	auto appendUnlessSet = [](std::vector<cif::Item> &ai, cif::Item &&i)
	{
		if (find_if(ai.begin(), ai.end(), [name = i.name()](cif::Item &ci)
				{ return ci.name() == name; }) == ai.end())
			ai.emplace_back(std::move(i));
	};

	for (auto &atom : nag_atoms)
	{
		auto atom_id = atom_site.getUniqueID("");

		appendUnlessSet(atom, {"group_PDB", "HETATM"});
		appendUnlessSet(atom, {"id", atom_id});
		appendUnlessSet(atom, {"label_comp_id", "NAG"});
		appendUnlessSet(atom, {"label_asym_id", asym_id});
		appendUnlessSet(atom, {"label_seq_id", "."});
		appendUnlessSet(atom, {"label_entity_id", tmp_entity_id});
		appendUnlessSet(atom, {"auth_comp_id", "NAG"});
		appendUnlessSet(atom, {"auth_asym_id", asym_id});
		appendUnlessSet(atom, {"auth_seq_id", 1});
		appendUnlessSet(atom, {"pdbx_PDB_model_num", 1});
		appendUnlessSet(atom, {"label_alt_id", ""});

		auto &&[row, inserted] = atom_site.emplace(atom.begin(), atom.end());

		auto &newAtom = emplace_atom(std::make_shared<Atom::AtomImpl>(db, atom_id, row));
		sugar.addAtom(newAtom);
	}

	// now we can create the entity and get the real ID
	auto entity_id = createEntityForBranch(branch);

	struct_asym.emplace({
		{"id", asym_id},
		{"pdbx_blank_PDB_chainid_flag", "N"},
		{"pdbx_modified", "N"},
		{"entity_id", entity_id},
		{"details", "?"}
	});

	for (auto &a : sugar.atoms())
		a.set_property("label_entity_id", entity_id);

	db["pdbx_branch_scheme"].emplace({
		{"asym_id", asym_id},
		{"entity_id", entity_id},
		{"num", 1},
		{"mon_id", "NAG"},

		{"pdb_asym_id", asym_id},
		{"pdb_seq_num", 1},
		{"pdb_mon_id", "NAG"},

		// TODO: need fix, collect from nag_atoms?
		{"auth_asym_id", asym_id},
		{"auth_mon_id", "NAG"},
		{"auth_seq_num", 1},

		{"hetero", "n"}
	});

	return branch;
}

Branch &Structure::extendBranch(const std::string &asym_id, std::vector<std::vector<cif::Item>> &atom_info,
	int link_sugar, const std::string &link_atom)
{
	// sanity check
	std::string compoundID;

	for (auto &atom : atom_info)
	{
		for (auto info : atom)
		{
			if (info.name() != "label_comp_id")
				continue;

			if (compoundID.empty())
				compoundID = info.value();
			else if (info.value() != compoundID)
				throw std::logic_error("All atoms should be of the same type");
		}
	}

	using namespace cif::literals;

	cif::Datablock &db = datablock();

	// auto &branch = mBranches.emplace_back(*this, asym_id);
	auto tmp_entity_id = db["entity"].getUniqueID("");

	auto &atom_site = db["atom_site"];

	auto appendUnlessSet = [](std::vector<cif::Item> &ai, cif::Item &&i)
	{
		if (find_if(ai.begin(), ai.end(), [name = i.name()](cif::Item &ci)
				{ return ci.name() == name; }) == ai.end())
			ai.emplace_back(std::move(i));
	};

	auto bi = std::find_if(mBranches.begin(), mBranches.end(), [asym_id](Branch &b)
		{ return b.asymID() == asym_id; });
	if (bi == mBranches.end())
		throw std::logic_error("Create a branch first!");

	Branch &branch = *bi;

	int sugarNum = branch.size() + 1;

	auto &sugar = branch.emplace_back(branch, compoundID, asym_id, sugarNum);

	for (auto &atom : atom_info)
	{
		auto atom_id = atom_site.getUniqueID("");

		appendUnlessSet(atom, {"group_PDB", "HETATM"});
		appendUnlessSet(atom, {"id", atom_id});
		appendUnlessSet(atom, {"label_asym_id", asym_id});
		appendUnlessSet(atom, {"label_comp_id", compoundID});
		appendUnlessSet(atom, {"label_entity_id", tmp_entity_id});
		appendUnlessSet(atom, {"auth_comp_id", compoundID});
		appendUnlessSet(atom, {"auth_asym_id", asym_id});
		appendUnlessSet(atom, {"pdbx_PDB_model_num", 1});
		appendUnlessSet(atom, {"label_alt_id", ""});

		auto &&[row, inserted] = atom_site.emplace(atom.begin(), atom.end());

		auto &newAtom = emplace_atom(std::make_shared<Atom::AtomImpl>(db, atom_id, row));
		sugar.addAtom(newAtom);
	}

	sugar.setLink(branch.at(link_sugar - 1).atomByID(link_atom));

	auto entity_id = createEntityForBranch(branch);

	// Update the entity id of the asym
	auto &struct_asym = db["struct_asym"];
	auto r = struct_asym.find1("id"_key == asym_id);
	r["entity_id"] = entity_id;

	for (auto &sugar : branch)
	{
		for (auto atom : sugar.atoms())
			atom.set_property("label_entity_id", entity_id);
	}

	auto &pdbx_branch_scheme = db["pdbx_branch_scheme"];
	pdbx_branch_scheme.erase("asym_id"_key == asym_id);

	for (auto &sugar : branch)
	{
		pdbx_branch_scheme.emplace({
			{"asym_id", asym_id},
			{"entity_id", entity_id},
			{"num", sugar.num()},
			{"mon_id", sugar.compoundID()},

			{"pdb_asym_id", asym_id},
			{"pdb_seq_num", sugar.num()},
			{"pdb_mon_id", sugar.compoundID()},

			// TODO: need fix, collect from nag_atoms?
			{"auth_asym_id", asym_id},
			{"auth_mon_id", sugar.compoundID()},
			{"auth_seq_num", sugar.authSeqID()},

			{"hetero", "n"}
		});
	}

	return branch;
}

std::string Structure::createEntityForBranch(Branch &branch)
{
	using namespace cif::literals;

	std::string entityName = branch.name(), entityID;

	auto &entity = mDb["entity"];

	try
	{
		entityID = entity.find1<std::string>("type"_key == "branched" and "pdbx_description"_key == entityName, "id");
	}
	catch (const std::exception &e)
	{
		entityID = entity.getUniqueID("");

		if (cif::VERBOSE)
			std::cout << "Creating new entity " << entityID << " for branched sugar " << entityName << std::endl;

		entity.emplace({{"id", entityID},
			{"type", "branched"},
			{"src_method", "man"},
			{"pdbx_description", entityName},
			{"formula_weight", branch.weight()}});
		auto &pdbx_entity_branch_list = mDb["pdbx_entity_branch_list"];
		for (auto &sugar : branch)
		{
			pdbx_entity_branch_list.emplace({
				{"entity_id", entityID},
				{"comp_id", sugar.compoundID()},
				{"num", sugar.num()},
				{"hetero", "n"}
			});
		}

		auto &pdbx_entity_branch_link = mDb["pdbx_entity_branch_link"];
		for (auto &s1 : branch)
		{
			auto l2 = s1.getLink();

			if (not l2)
				continue;

			auto &s2 = branch.at(std::stoi(l2.authSeqID()) - 1);
			auto l1 = s2.atomByID("C1");

			pdbx_entity_branch_link.emplace({
				{"link_id", pdbx_entity_branch_link.getUniqueID("")},
				{"entity_id", entityID},
				{"entity_branch_list_num_1", s1.authSeqID()},
				{"comp_id_1", s1.compoundID()},
				{"atom_id_1", l1.labelAtomID()},
				{"leaving_atom_id_1", "O1"},
				{"entity_branch_list_num_2", s2.authSeqID()},
				{"comp_id_2", s2.compoundID()},
				{"atom_id_2", l2.labelAtomID()},
				{"leaving_atom_id_2", "H" + l2.labelAtomID()},
				{"value_order", "sing"}
			});
		}
	}

	return entityID;
}

void Structure::cleanupEmptyCategories()
{
	using namespace cif::literals;

	cif::Datablock &db = datablock();

	auto &atomSite = db["atom_site"];

	// Remove chem_comp's for which there are no atoms at all
	auto &chem_comp = db["chem_comp"];
	cif::RowSet obsoleteChemComps(chem_comp);

	for (auto chemComp : chem_comp)
	{
		std::string compID = chemComp["id"].as<std::string>();
		if (atomSite.exists("label_comp_id"_key == compID or "auth_comp_id"_key == compID))
			continue;

		obsoleteChemComps.push_back(chemComp);
	}

	for (auto chemComp : obsoleteChemComps)
		chem_comp.erase(chemComp);

	// similarly, remove entities not referenced by any atom

	auto &entities = db["entity"];
	cif::RowSet obsoleteEntities(entities);

	for (auto entity : entities)
	{
		std::string entityID = entity["id"].as<std::string>();
		if (atomSite.exists("label_entity_id"_key == entityID))
			continue;

		obsoleteEntities.push_back(entity);
	}

	for (auto entity : obsoleteEntities)
		entities.erase(entity);

	// the rest?

	for (const char *cat : {"pdbx_entity_nonpoly"})
	{
		auto &category = db[cat];

		cif::RowSet empty(category);
		for (auto row : category)
		{
			if (not category.hasChildren(row) and not category.hasParents(row))
				empty.push_back(row);
		}

		for (auto row : empty)
			category.erase(row);
	}

	// count molecules
	for (auto entity : entities)
	{
		std::string type, id;
		cif::tie(type, id) = entity.get("type", "id");

		std::optional<size_t> count;
		if (type == "polymer")
			count = db["entity_poly"].find("entity_id"_key == id).size();
		else if (type == "non-polymer" or type == "water")
			count = db["pdbx_nonpoly_scheme"].find("entity_id"_key == id).size();
		else if (type == "branched")
		{
			// is this correct?
			std::set<std::string> asym_ids;
			for (const auto &[asym_id] : db["pdbx_branch_scheme"].find<std::string>("entity_id"_key == id, "asym_id"))
				asym_ids.insert(asym_id);
			count = asym_ids.size();
		}

		entity["pdbx_number_of_molecules"] = count;
	}
}

void Structure::translate(Point t)
{
	for (auto &a : mAtoms)
		a.translate(t);
}

void Structure::rotate(Quaternion q)
{
	for (auto &a : mAtoms)
		a.rotate(q);
}

void Structure::translateAndRotate(Point t, Quaternion q)
{
	for (auto &a : mAtoms)
		a.translateAndRotate(t, q);
}

void Structure::translateRotateAndTranslate(Point t1, Quaternion q, Point t2)
{
	for (auto &a : mAtoms)
		a.translateRotateAndTranslate(t1, q, t2);
}

void Structure::validateAtoms() const
{
	// validate order
	assert(mAtoms.size() == mAtomIndex.size());
	for (size_t i = 0; i + i < mAtoms.size(); ++i)
		assert(mAtoms[mAtomIndex[i]].id().compare(mAtoms[mAtomIndex[i + 1]].id()) < 0);

	std::vector<Atom> atoms = mAtoms;

	auto removeAtomFromList = [&atoms](const Atom &a)
	{
		auto i = std::find(atoms.begin(), atoms.end(), a);
		assert(i != atoms.end());
		atoms.erase(i);
	};

	for (auto &poly : mPolymers)
	{
		for (auto &monomer : poly)
		{
			for (auto &atom : monomer.atoms())
				removeAtomFromList(atom);
		}
	}

	for (auto &branch : mBranches)
	{
		for (auto &sugar : branch)
		{
			for (auto &atom : sugar.atoms())
				removeAtomFromList(atom);
		}
	}

	for (auto &res : mNonPolymers)
	{
		for (auto &atom : res.atoms())
			removeAtomFromList(atom);
	}

	assert(atoms.empty());
}

} // namespace mmcif
