/*
* Project: MoleCuilder
* Description: creates and alters molecular systems
* Copyright (C) 2017 Frederik Heber. All rights reserved.
*
*
* This file is part of MoleCuilder.
*
* MoleCuilder is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 2 of the License, or
* (at your option) any later version.
*
* MoleCuilder is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with MoleCuilder. If not, see .
*/
/*
* RotateAroundBondAction.cpp
*
* Created on: Mar 22, 2017
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
//#include "CodePatterns/MemDebug.hpp"
#include "Actions/MoleculeAction/RotateAroundBondAction.hpp"
#include "CodePatterns/Assert.hpp"
#include "CodePatterns/Log.hpp"
#include "LinearAlgebra/Line.hpp"
#include "LinearAlgebra/Plane.hpp"
#include "Actions/UndoRedoHelpers.hpp"
#include "Graph/CyclicStructureAnalysis.hpp"
#include "Graph/DepthFirstSearchAnalysis.hpp"
#include "Graph/BoostGraphCreator.hpp"
#include "Graph/BoostGraphHelpers.hpp"
#include "Graph/BreadthFirstSearchGatherer.hpp"
#include "Atom/atom.hpp"
#include "Atom/AtomicInfo.hpp"
#include "Bond/bond.hpp"
#include "molecule.hpp"
#include "World.hpp"
#include "WorldTime.hpp"
using namespace MoleCuilder;
// and construct the stuff
#include "RotateAroundBondAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
static bool IsBondContainedInCycle(const bond::ptr &_bond)
{
// get the BackEdgeStack from somewhere
DepthFirstSearchAnalysis DFS;
DFS();
DFS.CyclicBondAnalysis();
// std::deque BackEdgeStack = DFS.getBackEdgeStack();
// // then we analyse the cycles and get them
// CyclicStructureAnalysis CycleAnalysis(ExcludeHydrogen); // hydrogens never contained in cycles
// CycleAnalysis(&BackEdgeStack);
return _bond->Cyclic;
}
static bool addEdgePredicate(
const bond &_bond,
const std::vector &_atomids)
{
ASSERT(_atomids.size() == (size_t)2,
"addEdgePredicate() - atomids must contain exactly two ids.");
// do not add selected edge
return ((_bond.leftatom->getId() != _atomids[0])
|| (_bond.rightatom->getId() != _atomids[1]));
}
ActionState::ptr MoleculeRotateAroundBondAction::performCall()
{
// check preconditions
const std::vector< atom *> atoms = World::getInstance().getSelectedAtoms();
if (atoms.size() != 2) {
STATUS("Exactly two atoms must be selected to specify a bond.");
return Action::failure;
}
if (!atoms[0]->IsBondedTo(WorldTime::getTime(), atoms[1])) {
STATUS("Two given atoms are not bonded.");
return Action::failure;
}
molecule *mol = World::getInstance().
getMolecule(MoleculeById(atoms[0]->getMolecule()->getId()));
if (mol != atoms[1]->getMolecule()) {
STATUS("The two selected atoms must belong to the same molecule.");
return Action::failure;
}
if (IsBondContainedInCycle(atoms[0]->getBond(atoms[1]))) {
STATUS("The given bond is contained in a cycle, cannot rotate!");
return Action::failure;
}
// gather undo information: store position of all atoms of molecule
std::vector UndoInfo;
UndoInfo.reserve(mol->size());
{
for (molecule::const_iterator iter = const_cast(mol)->begin();
iter != const_cast(mol)->end();
++iter) {
const atom * const Walker = *iter;
UndoInfo.push_back(AtomicInfo(*Walker));
}
}
// gather sorted ids
std::vector atomids(2);
atomids[0] = atoms[0]->getId();
atomids[1] = atoms[1]->getId();
std::sort(atomids.begin(), atomids.end());
LOG(1, "DEBUG: Selected nodes are " << atomids);
// get nodes on either side of selected bond via BFS discovery
BoostGraphCreator BGcreator;
BGcreator.createFromMolecule(*mol,
boost::bind(addEdgePredicate, _1, boost::ref(atomids)));
BreadthFirstSearchGatherer NodeGatherer(BGcreator);
BoostGraphHelpers::Nodeset_t bondside_sets =
NodeGatherer(params.bondside.get() ? atoms[0]->getId() : atoms[1]->getId());
std::sort(bondside_sets.begin(), bondside_sets.end());
// convert from degrees to radian
const double angle_radian = params.angle.get() * M_PI/180.;
// create the bond plane and mid-distance
Vector NormalVector = (atoms[0]->getPosition() - atoms[1]->getPosition());
NormalVector.Normalize();
const Vector OffsetVector = 0.5*(atoms[0]->getPosition() + atoms[1]->getPosition());
Plane bondplane(NormalVector, OffsetVector);
Line RotationAxis(OffsetVector, NormalVector);
// go through the molecule and rotate each atom relative two plane
for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) {
const Vector &position = (*iter)->getPosition();
const double signed_distance = bondplane.SignedDistance(position);
// for each atom determine in which set of nodes it is and shift accordingly
const atomId_t &atomid = (*iter)->getId();
LOG(3, "DEBUG: Inspecting atom " << **iter << " at " << position);
if (std::binary_search(bondside_sets.begin(), bondside_sets.end(), atomid)) {
LOG(4, "DEBUG: Rotating atom " << **iter << " by " << angle_radian
<< " rad around " << RotationAxis);
(*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), angle_radian));
LOG(4, "DEBUG: New position of atom " << **iter);
ASSERT( fabs(signed_distance - bondplane.SignedDistance(position)) < MYEPSILON,
"MoleculeRotateAroundBondAction::performCall() - signed distance was "
+toString(signed_distance)+" and is now "+toString(bondplane.SignedDistance(position)));
}
}
MoleculeRotateAroundBondState *UndoState =
new MoleculeRotateAroundBondState(UndoInfo, OffsetVector, NormalVector, mol, params);
return ActionState::ptr(UndoState);
}
ActionState::ptr MoleculeRotateAroundBondAction::performUndo(ActionState::ptr _state) {
MoleculeRotateAroundBondState *state = assert_cast(_state.get());
// set stored old state
SetAtomsFromAtomicInfo(state->UndoInfo);
return ActionState::ptr(_state);
}
ActionState::ptr MoleculeRotateAroundBondAction::performRedo(ActionState::ptr _state){
MoleculeRotateAroundBondState *state = assert_cast(_state.get());
// create the bond plane and mid-distance
Plane bondplane(state->NormalVector, state->OffsetVector);
Line RotationAxis(state->OffsetVector, state->NormalVector);
const double angle_radian = params.angle.get() * M_PI/180.;
// go through the molecule and rotate each atom relative two plane
for (molecule::iterator iter = state->mol->begin(); iter != state->mol->end(); ++iter) {
const Vector &position = (*iter)->getPosition();
if ((params.bondside.get() && (bondplane.SignedDistance(position) > 0)) ||
(!params.bondside.get() && (bondplane.SignedDistance(position) < 0))) {
(*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), angle_radian));
}
}
return ActionState::ptr(_state);
}
bool MoleculeRotateAroundBondAction::canUndo() {
return true;
}
bool MoleculeRotateAroundBondAction::shouldUndo() {
return true;
}
/** =========== end of function ====================== */