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// Copyright 2008 Nanorex, Inc. See LICENSE file for details.
#include <Nanorex/Interface/NXDataStoreInfo.h>
#include <Nanorex/Interface/NXEntityManager.h>
#include "TrajectoryTestGraphicsManager.h"
#include <Nanorex/Interface/NXAtomData.h>
#include <TrajectoryGraphicsWindow.h>
#include <cassert>
#include <QApplication>
#include <QMainWindow>
using namespace Nanorex;
using namespace OpenBabel;
using namespace std;
void initializeEntityManager(NXEntityManager *const entityManager,
NXMoleculeSet *theMoleculeSet[],
int const NUM_FRAMES);
void createMoleculeSets(NXMoleculeSet *molSetArray[], int const NUM_FRAMES);
int const NUM_FRAMES = 6;
int const NUM_ATOMS = 5;
// atom coordinates in Angstroms
double atomCoords[NUM_FRAMES][NUM_ATOMS][3] = {
// frame-1
{ { 0, 4}, { 0, 0}, { 2, 2}, { 4, 0}, { 4, 4} },
{ {-1, 4}, { 0, 0}, { 1, 2}, { 3, 0}, { 4, 3} },
{ {-1, 3}, { 0, 0}, { 1, 1}, { 3, 1}, { 4, 2} },
{ { 0, 2}, { 0, 0}, { 1, 0}, { 4, 1}, { 5, 2} },
{ {-1, 2}, { 0, 0}, { 2, 0}, { 4, 2}, { 6, 2} },
{ {-1, 1}, { 0, 0}, { 2, 1}, { 4, 2}, { 6, 3} }
};
int atomicNums[NUM_ATOMS] = { 1, 8, 6, 16, 1 };
int main(int argc, char *argv[])
{
// create application and main window
QApplication app(argc, argv);
QMainWindow mainWindow;
mainWindow.resize(960, 600);
NXDataStoreInfo dataStoreInfo;
NXEntityManager entityManager;
TrajectoryTestGraphicsManager graphicsManager;
TrajectoryGraphicsWindow *trajectoryWindow =
new TrajectoryGraphicsWindow((QWidget*) 0,
&entityManager,
&graphicsManager);
mainWindow.setCentralWidget(trajectoryWindow);
mainWindow.show();
NXMoleculeSet *theMoleculeSet[NUM_FRAMES];
assert(theMoleculeSet != NULL);
createMoleculeSets(theMoleculeSet, NUM_FRAMES);
initializeEntityManager(&entityManager, theMoleculeSet, NUM_FRAMES);
trajectoryWindow->setFrameSetId(0);
mainWindow.update();
int retval = app.exec();
// for(int iFrame = 0; iFrame < NUM_FRAMES; ++iFrame)
// delete theMoleculeSet[iFrame];
return retval;
}
void initializeEntityManager(NXEntityManager *const entityManager,
NXMoleculeSet *theMoleculeSet[],
int const NUM_FRAMES)
{
// assert(entityManager->getFrameCount(0) == 0);
int frameSetId = entityManager->addFrameSet();
for(int iFrame = 0; iFrame < NUM_FRAMES; ++iFrame) {
int lastFrameId =
entityManager->addFrame(frameSetId, theMoleculeSet[iFrame]);
assert(lastFrameId == iFrame);
}
assert((int)entityManager->getFrameCount(frameSetId) == NUM_FRAMES);
}
void bond(OBMol *molPtr, OBAtom *atom1Ptr, OBAtom *atom2Ptr, int bondOrder)
{
OBBond *bondPtr = molPtr->NewBond();
assert(bondPtr != NULL);
bondPtr->SetBegin(atom1Ptr);
bondPtr->SetEnd(atom2Ptr);
atom1Ptr->AddBond(bondPtr);
atom2Ptr->AddBond(bondPtr);
bondPtr->SetBondOrder(bondOrder);
}
void createMoleculeSets(NXMoleculeSet *molSetArray[], int const NUM_FRAMES)
{
for(int iFrame = 0; iFrame < NUM_FRAMES; ++iFrame) {
molSetArray[iFrame] = new NXMoleculeSet;
assert(molSetArray[iFrame] != NULL);
OBMol *mol = molSetArray[iFrame]->newMolecule();
assert(mol != NULL);
OBAtom *atom[NUM_ATOMS];
for(int iAtom = 0; iAtom < NUM_ATOMS; ++iAtom) {
atom[iAtom] = mol->NewAtom();
assert(atom[iAtom] != NULL);
atom[iAtom]->SetAtomicNum(atomicNums[iAtom]);
NXAtomData *atomData = new NXAtomData(atomicNums[iAtom]);
assert(atomData != NULL);
atomData->setRenderStyleCode("def");
atomData->setIdx(iAtom);
atom[iAtom]->SetData(atomData);
atom[iAtom]->SetVector(atomCoords[iFrame][iAtom][0],
atomCoords[iFrame][iAtom][1],
atomCoords[iFrame][iAtom][2]);
}
bond(mol, atom[0], atom[1], 1);
bond(mol, atom[1], atom[2], 2);
bond(mol, atom[2], atom[3], 2);
bond(mol, atom[3], atom[4], 1);
}
}
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