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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/VIEW/DATATYPE/standardDatasets.h>
#include <BALL/VIEW/WIDGETS/datasetControl.h>
#include <BALL/VIEW/WIDGETS/scene.h>
#include <BALL/VIEW/KERNEL/common.h>
#include <BALL/VIEW/KERNEL/mainControl.h>
#include <BALL/VIEW/KERNEL/message.h>
#include <BALL/VIEW/PRIMITIVES/mesh.h>
#include <BALL/VIEW/PRIMITIVES/quadMesh.h>
#include <BALL/VIEW/DIALOGS/snapShotVisualisation.h>
#include <BALL/VIEW/DIALOGS/contourSurfaceDialog.h>
#include <BALL/VIEW/DIALOGS/fieldLinesDialog.h>
#include <BALL/VIEW/DIALOGS/gridVisualizationDialog.h>
#include <BALL/FORMAT/trajectoryFile.h>
#include <BALL/FORMAT/trajectoryFileFactory.h>
#include <BALL/FORMAT/DSN6File.h>
#include <BALL/FORMAT/CCP4File.h>
#include <BALL/FORMAT/amiraMeshFile.h>
#include <BALL/MOLMEC/COMMON/snapShotManager.h>
#include <BALL/DATATYPE/contourSurface.h>
#include <BALL/DOCKING/COMMON/dockResult.h>
#include <BALL/DATATYPE/regularData3D.h>
#include <QtWidgets/QFileDialog>
using namespace std;
namespace BALL
{
/////////////////////////////////////////////
// Specialization for the default float type of TRegularData3D
// possibly not the best location
template<>
void TRegularData3D<float>::binaryWriteRaw(const String& filename) const
{
String coreName = filename;
String::size_type dotIndex = filename.find_last_of(".");
if (dotIndex != string::npos)
{
coreName = filename.getSubstring(0, dotIndex);
}
String headerFN = coreName + ".vrt.vh";
Log.info() << "Creating grid header '" << headerFN << "'" << std::endl;
std::ofstream header(headerFN.c_str());
if(!header.is_open())
{
throw Exception::FileNotFound(__FILE__, __LINE__, filename+".header");
}
// dimensions
header << size_.x << " " << size_.y << " " << size_.z << " ";
// bit depth, for float datasets used to determine TFF table resolution
header << 8 << " ";
// voxel sizes
header << spacing_.x << " " << spacing_.y << " " << spacing_.z << " ";
// unused header information
//header << data_.size() << " ";
//header << origin_.x << " " << origin_.y << " " << origin_.z << " ";
//header << dimension_.x << " " << dimension_.y << " " << dimension_.z << " ";
header.close();
Log.info() << "Header written" << std::endl;
String rawFileFN = coreName + ".vrt";
Log.info() << "Creating raw file '" << rawFileFN << "'" << std::endl;
std::ofstream rawFile(rawFileFN.c_str(), std::ios::out | std::ios::binary);
if(!rawFile.is_open())
{
throw Exception::FileNotFound(__FILE__, __LINE__, filename+".raw");
}
for (unsigned int i = 0; i < data_.size(); i++)
{
rawFile.write((const char*)&data_[i], sizeof(float));
}
rawFile.close();
Log.info() << "Raw data written" << std::endl;
Log.info() << "File saved succesfully" << std::endl;
}
/////////////////////////////////////////////
namespace VIEW
{
// move this somewhere else ????
Representation* createSphere(RegularData3D& grid)
{
int num_lines_theta = 50;
int num_lines_phi = 50;
float theta_start = (float) (2./9 * BALL::Constants::PI);
Vector3 origin = grid.getOrigin();
Vector3 vw(1,0,0);
Scene* scene = Scene::getInstance(0);
if (scene) vw = -scene->getStage()->getCamera().getViewVector();
// rotate the z-vector onto the look_at - vector
Matrix4x4 rotation;
vw.normalize();
Vector3 axis = vw % Vector3(0,0,1);
if (axis.getLength() > 1e-6)
{
rotation.setRotation(Angle(-acos(vw.z)), axis);
}
else
{
rotation.setIdentity();
}
Vector3 center = origin + grid.getDimension() * 0.5;
RegularData3D::IndexType size = grid.getSize();
Vector3 x = grid.getCoordinates(RegularData3D::IndexType(size.x - 1, 0, 0)) - origin;
Vector3 y = grid.getCoordinates(RegularData3D::IndexType(0, size.y - 1, 0)) - origin;
Vector3 z = grid.getCoordinates(RegularData3D::IndexType(0, 0, size.z - 1)) - origin;
float min = std::min(std::min(x.getLength(), y.getLength()), z.getLength());
min /= 2.;
min -= 0.01;
if (min < 0) return 0;
float radius = min;
float delta_phi = (float) (2 * Constants::PI / (num_lines_phi-1));
float delta_theta = (float) (Constants::PI / (num_lines_theta-1));
int theta_start_index = (int)(theta_start / Constants::PI * num_lines_theta);
vector<vector<Vector3> > points_on_sphere(num_lines_theta-theta_start_index);
for (Index k = theta_start_index; k < num_lines_theta; k++)
{
for (Index i = 0; i < num_lines_phi; i++)
{
float phi = i*delta_phi;
float theta = k*delta_theta;
Vector3 current_point;
current_point.x = radius*cos(phi)*sin(theta);
current_point.y = radius*sin(phi)*sin(theta);
current_point.z = radius*cos(theta);
Vector4 transformed_point(current_point.x, current_point.y, current_point.z, 1.);
transformed_point = rotation*transformed_point;
current_point.x = transformed_point.x;
current_point.y = transformed_point.y;
current_point.z = transformed_point.z;
current_point += center;
points_on_sphere[k-theta_start_index].push_back(current_point);
}
}
QuadMesh* qm = new QuadMesh();
int num_theta = points_on_sphere.size();
int num_phi = points_on_sphere[0].size();
for (int current_theta = 0; current_theta < num_theta; current_theta++)
{
for (int current_phi = 0; current_phi < num_phi; current_phi++)
{
Vector3& vc = points_on_sphere[current_theta][current_phi];
qm->vertex.push_back(vc);
Vector3 vx = -(vc - center);
vx.normalize();
qm->normal.push_back(vx);
if (current_theta != num_theta-1)
{
Index next_theta = current_theta+1;
Index next_phi = current_phi+1;
if (current_phi == num_phi-1) next_phi = 0;
qm->quad.push_back(QuadMesh::Quadruple(current_theta*num_phi + current_phi,
current_theta*num_phi + next_phi,
next_theta*num_phi + next_phi,
next_theta*num_phi + current_phi));
}
}
}
qm->colors.clear();
qm->colors.push_back(ColorRGBA(0,0,1.));
Representation* rep = new Representation();
rep->insert(*qm);
return rep;
}
// move this somewhere else ????
VectorGrid* createVectorGrid(RegularData3D& potential)
{
RegularData3D::CoordinateType spacing = potential.getSpacing();
RegularData3D::IndexType size = potential.getSize();
VectorGrid* grid_ptr = new VectorGrid(potential.getOrigin(), potential.getDimension(), spacing);
VectorGrid& gradient_grid = *grid_ptr;
TRegularData3D<Vector3>::IndexType index;
for (index.x = 0; index.x < size.x; index.x++)
{
for (index.y = 0; index.y < size.y; index.y++)
{
for (index.z = 0; index.z < size.z; index.z++)
{
RegularData3D::IndexType next, last;
next.x = index.x; next.y = index.y; next.z = index.z;
last = next;
float factor = 1;
if (index.x == 0)
{
// onlx forward difference possible
next.x++;
}
else if (index.x == size.x-1) {
// onlx backward difference possible
last.x--;
}
else {
// mid point formula
next.x++;
last.x--;
factor = 0.5;
}
gradient_grid[index].x = factor * spacing.x * (potential[next] - potential[last]);
factor = 1; next.x = index.x; next.y = index.y; next.z = index.z; last = next;
if (index.y == 0)
{
// only forward difference possible
next.y++;
}
else if (index.y == size.y-1) {
// only backward difference possible
last.y--;
}
else {
// mid point formula
next.y++;
last.y--;
factor = 0.5;
}
gradient_grid[index].y = factor * spacing.y * (potential[next] - potential[last]);
factor = 1; next.x = index.x; next.y = index.y; next.z = index.z; last = next;
if (index.z == 0)
{
// only forward difference possible
next.z++;
}
else if (index.z == size.z-1) {
// only backward difference possible
last.z--;
}
else {
// mid point formula
next.z++;
last.z--;
factor = 0.5;
}
gradient_grid[index].z = factor * spacing.z * (potential[next] - potential[last]);
}
}
}
return grid_ptr;
}
/////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////
String RegularData3DController::type = "3D Grid";
RegularData3DController::RegularData3DController()
: DatasetController(),
dialog_(0),
grid_dialog_(0)
{
type_ = type;
file_formats_.push_back("3dg");
file_formats_.push_back("ccp4");
file_formats_.push_back("omap");
file_formats_.push_back("map");
file_formats_.push_back("dsn6");
file_formats_.push_back("am");
setIdentifier("RegularData3DController");
registerThis();
}
RegularData3DController::RegularData3DController(RegularData3DController& dc)
: DatasetController(dc),
dialog_(0)
{
setIdentifier("RegularData3DController");
registerThis();
}
RegularData3DController::~RegularData3DController()
{
}
bool RegularData3DController::write()
{
Dataset* set = getSelectedDataset();
if (set == 0) return 0;
QString file = QFileDialog::getSaveFileName(0,
QString("Save as ") + type_.c_str(),
getDatasetControl()->getWorkingDir().c_str(),
QString("( *.3dg)"));
if (file == QString::null) return false;
vector<String> fields;
String s(ascii(file));
s.split(fields, ".");
if (fields.size() == 0)
{
BALLVIEW_DEBUG
return false;
}
return write(set, fields[fields.size() - 1], ascii(file));
}
bool RegularData3DController::write(Dataset* set, String /*filetype*/, String filename)
{
if (getData(set) == 0) return false;
getData(set)->binaryWrite(filename);
return true;
}
Dataset* RegularData3DController::open(String filetype, String filename)
{
RegularData3D* d3 = new RegularData3D;
RegularData3DDataset* set = 0;
bool read_success = false;
String type = type_;
String maptype = "3DG";
if(filetype == "ccp4" || filetype == "map")
{
CCP4File* ccp4file = new CCP4File(filename);
read_success = ccp4file->read(*d3);
ccp4file->close();
//type = "Electron Density";
type = RegularData3DController::type;
maptype = "CCP4";
}
else if(filetype == "omap" || filetype == "dsn6")
{
DSN6File* dsn6file = new DSN6File(filename);
read_success = dsn6file->read(*d3);
dsn6file->close();
//type = "Electron Density";
type = RegularData3DController::type;
maptype = "DSN6";
}
else if(filetype == "am")
{
AmiraMeshFile* amirafile = new AmiraMeshFile(filename);
read_success = amirafile->read(*d3);
amirafile->close();
type = RegularData3DController::type;
maptype = "AMIRA";
}
else
{
read_success = true;
(*d3).binaryRead(filename);
}
if (read_success)
{
set = new RegularData3DDataset;
set->setData(d3);
String mapname = getNameFromFileName_(filename);
set->setName(mapname);
set->setType(type);
float dens_mean = d3->calculateMean();
float dens_stddev = d3->calculateSD();
setStatusbarText(tr("Successfully read ") + type.c_str() + tr(" from ") + maptype.c_str() + tr(" file: ") + filename.c_str(), true);
Log.info() << mapname << " Map Density Mean: " << dens_mean << endl;
Log.info() << mapname << " Map Density Sigma: " << dens_stddev << endl;
}
else
{
setStatusbarText("Error reading " + type + " from " + maptype + "file: " + filename, true);
}
return set;
}
RegularData3D* RegularData3DController::getData(Dataset* set)
{
RegularData3DDataset* dset = dynamic_cast<RegularData3DDataset*>(set);
if (dset == 0) return 0;
return dset->getData();
}
void RegularData3DController::deleteDataset_(Dataset* set)
{
RegularData3D* data = getData(set);
if (data == 0) return;
delete data;
}
QMenu* RegularData3DController::buildContextMenu(QTreeWidgetItem* item)
{
QMenu* menu = DatasetController::buildContextMenu(item);
if (menu == 0) return 0;
// In case the dataset is a non-orthogonal RegData3D, for now only allow calculation of contour surfaces
bool is_ortho = true;
RegularData3D* data = getData(getSelectedDataset());
if (data != 0)
{
is_ortho = data->isOrthogonal();
}
menu->addAction("Render Grid", this, SLOT(visualizeGrid()))->setEnabled(is_ortho);
menu->addAction("Create Sphere", this, SLOT(createSphere()))->setEnabled(is_ortho);
menu->addAction("Render Contour Surface", this, SLOT(computeIsoContourSurface()));
menu->addAction("Resize for Rendering", this, SLOT(resizeGrid()))->setEnabled(is_ortho);
menu->addSeparator();
menu->addAction("Create normalized Grid", this, SLOT(createHistogramGrid()))->setEnabled(is_ortho);
menu->addAction("Create Gradient Grid", this, SLOT(createVectorGrid()))->setEnabled(is_ortho);
// NOTE: raytraceable grids are deferred until 1.4/2.0
// menu->addAction("Create raytraceable Grid", this, SLOT(createRaytraceableGrid()));
return menu;
}
bool RegularData3DController::createMenuEntries()
{
if (!DatasetController::createMenuEntries()) return false;
String description = "Shortcut|Tools|Grid|Calculate_normalized_grid";
insertMenuEntry_(MainControl::TOOLS_GRID, tr("Calculate normalized Grid"), SLOT(createHistogramGrid()),
description, QKeySequence(), tr("Create a new grid with a histogram equalization"),
UIOperationMode::MODE_ADVANCED);
description = "Shortcut|Tools|Grid|Resize_for_Rendering";
insertMenuEntry_(MainControl::TOOLS_GRID, tr("Resize for Rendering"), SLOT(resizeGrid()),
description, QKeySequence(), tr("Resize a grid for rendering"),
UIOperationMode::MODE_ADVANCED);
getDatasetControl()->getMainControl()->insertPopupMenuSeparator(MainControl::TOOLS_GRID, UIOperationMode::MODE_ADVANCED);
// visualizations:
description = "Shortcut|Tools|Grid|Visualize_3D_Grid";
insertMenuEntry_(MainControl::TOOLS_GRID, tr("Visualize 3D Grid"), SLOT(visualizeGrid()),
description, QKeySequence(), tr("Visualize a grid"),
UIOperationMode::MODE_ADVANCED);
description = "Shortcut|Tools|Grid|Render_Contour_Surface";
insertMenuEntry_(MainControl::TOOLS_GRID, "Render Contour S&urface", SLOT(computeIsoContourSurface()),
description, QKeySequence("Ctrl+U"),
tr("Calculate an isocontour surface from a 3D grid. The grid has to be loaded in the DatasetControl."),
UIOperationMode::MODE_ADVANCED);
description = "Shortcut|Tools|Grid|Create_a_Sphere";
insertMenuEntry_(MainControl::TOOLS_GRID, "Create a sphere", SLOT(createSphere()),
description, QKeySequence(), tr("Create a sphere for the grid, e.g. for colorizing"),
UIOperationMode::MODE_ADVANCED);
getDatasetControl()->getMainControl()->insertPopupMenuSeparator(MainControl::TOOLS_GRID, UIOperationMode::MODE_ADVANCED);
return true;
}
bool RegularData3DController::createVectorGrid()
{
Dataset* old_set = getSelectedDataset();
RegularData3D* grid3d = getData(old_set);
if (grid3d == 0)
{
BALLVIEW_DEBUG
return false;
}
VectorGrid* vgrid = VIEW::createVectorGrid(*grid3d);
VectorGridDataset* new_set = new VectorGridDataset();
new_set->setComposite(old_set->getComposite());
new_set->setName(old_set->getName());
new_set->setType(VectorGridController::type);
new_set->setData(vgrid);
DatasetMessage* msg = new DatasetMessage(new_set, DatasetMessage::ADD);
getDatasetControl()->getMainControl()->sendMessage(*msg);
return true;
}
bool RegularData3DController::createRaytraceableGrid()
{
Dataset* old_set = getSelectedDataset();
RegularData3D* grid3d = getData(old_set);
RaytraceableGrid* new_grid = new RaytraceableGrid(grid3d);
RaytraceableGridDataset* new_set = new RaytraceableGridDataset();
new_set->setComposite(old_set->getComposite());
new_set->setType(RaytraceableGridController::type);
new_set->setName(old_set->getName());
new_set->setData(new_grid);
DatasetMessage* msg = new DatasetMessage(new_set, DatasetMessage::ADD);
getDatasetControl()->getMainControl()->sendMessage(*msg);
return true;
}
void RegularData3DController::visualizeGrid()
{
Dataset* data = (Dataset*)getSelectedDataset();
if (getData(data) == 0)
{
BALLVIEW_DEBUG
return;
}
if (grid_dialog_ == 0)
{
grid_dialog_ = new GridVisualizationDialog(getDatasetControl());
}
grid_dialog_->setController(this);
grid_dialog_->setGrid(getData(data));
grid_dialog_->exec();
}
void RegularData3DController::createSphere()
{
Dataset* data = (Dataset*)getSelectedDataset();
if (getData(data) == 0)
{
BALLVIEW_DEBUG
return;
}
RegularData3D* grid = getData(data);
Representation* rep = VIEW::createSphere(*grid);
getDatasetControl()->getMainControl()->insert(*rep);
getDatasetControl()->getMainControl()->update(*rep);
}
void RegularData3DController::computeIsoContourSurface()
{
// execute the surface dialog and abort if cancel is clicked
if (dialog_ == 0)
{
dialog_ = new ContourSurfaceDialog(getDatasetControl(), "ContourSurfaceDialog");
dialog_->setController(this);
}
dialog_->setGrid(getSelectedDataset());
if (!dialog_->exec()) return;
Dataset* data = dialog_->getGrid();
if (data == 0) return;
if (!computeIsoContourSurface(
*data, dialog_->getColor(), dialog_->getThreshold()))
{
dialog_->exec();
}
}
bool RegularData3DController::computeIsoContourSurface(Dataset& data,
const ColorRGBA& color, float value)
{
RegularData3D* grid = getData(&data);
if (grid == 0) return false;
// Create a new contour surface.
ContourSurface cs(*grid, value);
if (cs.vertex.size() == 0)
{
setStatusbarText(tr("Could not calculate ContourSurface, no grid points found for threshold!"), true);
return false;
}
Mesh* mesh = new Mesh;
// reorient the vertices for OpenGL
for (Position t = 0; t < cs.triangle.size(); t++)
{
const Mesh::Triangle& org = cs.triangle[t];
Mesh::Triangle tri;
tri.v1 = org.v1;
tri.v2 = org.v3;
tri.v3 = org.v2;
mesh->triangle.push_back(tri);
}
mesh->vertex = cs.vertex;
mesh->normal = cs.normal;
mesh->colors.clear();
mesh->colors.push_back(color);
//////////////////////////////////////////////
// Create a new representation containing the contour surface.
Representation* rep = new Representation();
rep->insert(*mesh);
rep->setModelType(MODEL_CONTOUR_SURFACE);
list<const Composite*> composites;
if (data.getComposite() != 0) composites.push_back(data.getComposite());
rep->setComposites(composites);
// Make sure BALLView knows about the new representation.
getMainControl()->insert(*rep);
getMainControl()->getRepresentationManager().focusRepresentation(*rep);
getMainControl()->update(*rep);
return true;
}
Size RegularData3DController::getNextPowerOfTwo_(Size in) const
{
Size test = 2;
while (test < in)
{
test = test * 2;
}
return test;
}
bool RegularData3DController::isGridSizePowerOfTwo(const RegularData3D& grid) const
{
RegularData3D::IndexType size = grid.getSize();
RegularData3D::IndexType new_size;
new_size.x = getNextPowerOfTwo_(size.x);
new_size.y = getNextPowerOfTwo_(size.y);
new_size.z = getNextPowerOfTwo_(size.z);
return (new_size.x == size.x &&
new_size.y == size.y &&
new_size.z == size.z);
}
RegularData3D* RegularData3DController::resizeGrid(const RegularData3D& grid)
{
RegularData3D::IndexType size = grid.getSize();
RegularData3D::IndexType new_size;
new_size.x = getNextPowerOfTwo_(size.x);
new_size.y = getNextPowerOfTwo_(size.y);
new_size.z = getNextPowerOfTwo_(size.z);
if (new_size.x == size.x &&
new_size.y == size.y &&
new_size.z == size.z)
{
setStatusbarText(tr("Grid does not need to be resized!"), true);
return 0;
}
// make sure new grid is a little bit smaller to prevent problems
// with getInterpolatedValue
Vector3 origin = grid.getOrigin();
Vector3 dim = grid.getDimension();
Vector3 epsilon = dim;
epsilon.normalize();
epsilon *= 0.0001;
origin += epsilon;
dim -= epsilon * 2.0;
RegularData3D* grid_ptr = 0;
try
{
grid_ptr = new RegularData3D(new_size, origin, dim);
}
catch(...)
{
setStatusbarText(tr("Not enough memory to resize grid!"), true);
return 0;
}
RegularData3D& new_grid = *grid_ptr;
bool problem = false;
Size s = new_grid.getData().size();
for (Position i = 0; i < s; i++)
{
const Vector3& v = new_grid.getCoordinates(i);
try
{
new_grid[i] = grid.getInterpolatedValue(v);
}
catch(...)
{
problem = true;
}
}
// should not happen:
if (problem) setStatusbarText(tr("Grid may be inaccurate!"), true);
return grid_ptr;
}
RegularData3D* RegularData3DController::createHistogramGrid(const RegularData3D& grid)
{
RegularData3D* new_grid = new RegularData3D(grid);
vector<float>& normalized = *(vector<float>*)&new_grid->getData();
calculateHistogramEqualization(grid.getData(), normalized, false);
return new_grid;
}
void RegularData3DController::createHistogramGrid()
{
RegularData3DDataset* data = dynamic_cast<RegularData3DDataset*>(getSelectedDataset());
if (data == 0 ||
getData(data) == 0)
{
BALLVIEW_DEBUG
return;
}
RegularData3D* new_data = createHistogramGrid(*getData(data));
RegularData3DDataset* new_set = new RegularData3DDataset(*data);
new_set->setName(String("normalized ") + data->getName());
new_set->setData(new_data);
insertDataset(new_set);
}
void RegularData3DController::resizeGrid()
{
RegularData3DDataset* data = dynamic_cast<RegularData3DDataset*>(getSelectedDataset());
if (data == 0 ||
getData(data) == 0)
{
BALLVIEW_DEBUG
return;
}
RegularData3D* new_data = resizeGrid(*getData(data));
RegularData3DDataset* new_set = new RegularData3DDataset(*data);
new_set->setName(String("resized ") + data->getName());
new_set->setData(new_data);
insertDataset(new_set);
}
///////////////////////////////////////////////////////////////////////////
String TrajectoryController::type = "Trajectory";
TrajectoryController::TrajectoryController()
: DatasetController()
{
type_ = type;
file_formats_.push_back("dcd");
file_formats_.push_back("trr");
setIdentifier("TrajectoryController");
registerThis();
}
TrajectoryController::TrajectoryController(TrajectoryController& dc)
: DatasetController(dc)
{
setIdentifier("TrajectoryController");
registerThis();
}
TrajectoryController::~TrajectoryController()
{
}
SnapShotManager* TrajectoryController::getData(Dataset* set)
{
SnapShotManagerDataset* dset = dynamic_cast<SnapShotManagerDataset*>(set);
if (dset == 0) return 0;
return dset->getData();
}
void TrajectoryController::deleteDataset_(Dataset* set)
{
SnapShotManager* data = getData(set);
if (data == 0) return;
delete data;
if (dialogs_per_ssm_.has(data))
dialogs_per_ssm_.erase(dialogs_per_ssm_.find(data));
}
bool TrajectoryController::write(Dataset* set, String /*filetype*/, String filename)
{
if (getData(set) == 0) return false;
getData(set)->getTrajectoryFile()->copyTo(filename);
return true;
}
Dataset* TrajectoryController::open(String /*filetype*/, String filename)
{
System* system = getMainControl()->getSelectedSystem();
if (system == 0) return 0;
TrajectoryFile* trajectory_file = TrajectoryFileFactory::open(filename, std::ios::in);
if (trajectory_file->getNumberOfAtoms() != system->countAtoms())
{
setStatusbarText(tr("Number of atoms do not match. Aborting..."));
delete trajectory_file;
return 0;
}
SnapShotManager* manager = new SnapShotManager(system, 0, trajectory_file);
String name = getNameFromFileName_(filename);
SnapShotManagerDataset* set = new SnapShotManagerDataset;
set->setData(manager);
set->setName(name);
set->setType(type_);
set->setComposite(system);
return set;
}
QMenu* TrajectoryController::buildContextMenu(QTreeWidgetItem* item)
{
QMenu* menu = DatasetController::buildContextMenu(item);
if (menu == 0) return 0;
menu->addSeparator();
menu->addAction("Buffer Trajectory", this, SLOT(bufferTrajectory()));
menu->addAction("Visualize Trajectory", this, SLOT(visualizeTrajectory()));
return menu;
}
bool TrajectoryController::createMenuEntries()
{
if (!DatasetController::createMenuEntries()) return false;
getDatasetControl()->getMainControl()->insertPopupMenuSeparator(MainControl::TOOLS, UIOperationMode::MODE_ADVANCED);
String description = "Shortcut|TrajectoryController|Buffer_Trajectory";
insertMenuEntry_(MainControl::TOOLS, "Buffer Trajectory", SLOT(bufferTrajectory()),
description, QKeySequence(), tr("Buffer Trajectory in RAM for faster access"),
UIOperationMode::MODE_ADVANCED);
description = "Shortcut|TrajectoryController|Visualize_Trajectory";
insertMenuEntry_(MainControl::TOOLS, "Visualize Trajectory", SLOT(visualizeTrajectory()),
description, QKeySequence(), tr(""), UIOperationMode::MODE_ADVANCED);
getDatasetControl()->getMainControl()->insertPopupMenuSeparator(MainControl::TOOLS, UIOperationMode::MODE_ADVANCED);
return true;
}
bool TrajectoryController::visualizeTrajectory()
{
SnapShotManager* ssm = getData(getSelectedDataset());
if (ssm == 0)
{
BALLVIEW_DEBUG
return false;
}
if (!dialogs_per_ssm_.has(ssm))
{
boost::shared_ptr<SnapshotVisualisationDialog> dialog(new SnapshotVisualisationDialog(getDatasetControl()));
dialog->setSnapShotManager(ssm);
dialog->show();
dialogs_per_ssm_[ssm] = dialog;
}
else
{
dialogs_per_ssm_[ssm]->show();
}
return true;
}
bool TrajectoryController::bufferTrajectory()
{
Dataset* data = getSelectedDataset();
if (getData(data) == 0) return false;
SnapShotManager* ssm = getData(data);
if (ssm->getNumberOfSnapShotsInBuffer() == 0)
{
if (!ssm->readFromFile())
{
ssm->clearBuffer();
setStatusbarText(tr("Could not read trajectories into buffer! Out of memory?"));
}
}
return true;
}
///////////////////////////////////////////////////////////////////////////
String DockResultController::type = "DockResult";
DockResultController::DockResultController()
: DatasetController()
{
type_ = type;
file_formats_.push_back("bdr");
setIdentifier("DockResultController");
registerThis();
}
DockResultController::DockResultController(DockResultController& dc)
: DatasetController(dc)
{
setIdentifier("DockResultController");
registerThis();
}
DockResultController::~DockResultController()
{
}
DockResult* DockResultController::getData(Dataset* set)
{
DockResultDataset* dset = dynamic_cast<DockResultDataset*>(set);
if (dset == 0) return 0;
return dset->getData();
}
void DockResultController::deleteDataset_(Dataset* set)
{
DockResult* data = getData(set);
if (data == 0) return;
delete data;
}
bool DockResultController::write(Dataset* set, String /*filetype*/,
String filename)
{
if (getData(set) == 0) return false;
getData(set)->writeDockResult(filename);
return true;
}
Dataset* DockResultController::open(String /*filetype*/, String filename)
{
DockResult* dr = new DockResult();
if (!dr->readDockResult(filename))
{
setStatusbarText(tr("Could not read DockResult file!"), true);
return 0;
}
String name = getNameFromFileName_(filename);
DockResultDataset* set = new DockResultDataset;
set->setData(dr);
set->setName(name);
set->setType(type_);
// get docked system, set its name to name of file and add it to BALLView structures
// apply the first SnapShot to the system to get the positions of the docked structures
SnapShot ss = (*(dr->getConformationSet()))[0];
System* docked_system = new System(dr->getConformationSet()->getSystem());
docked_system->setName(name);
ss.applySnapShot(*docked_system);
getMainControl()->insert(*docked_system);
return set;
}
QMenu* DockResultController::buildContextMenu(QTreeWidgetItem* item)
{
QMenu* menu = DatasetController::buildContextMenu(item);
if (menu == 0) return 0;
menu->addSeparator();
menu->addAction("Visualize DockResult", this, SLOT(showDockResult()));
return menu;
}
bool DockResultController::createMenuEntries()
{
if (!DatasetController::createMenuEntries()) return false;
insertMenuEntry_(MainControl::TOOLS, "Visualize DockResult", SLOT(showDockResult()),
"Shortcut|Tools|Visualize_DockResult", QKeySequence(), tr(""), UIOperationMode::MODE_ADVANCED);
getDatasetControl()->getMainControl()->insertPopupMenuSeparator(MainControl::TOOLS, UIOperationMode::MODE_ADVANCED);
return true;
}
bool DockResultController::saveDockTrajectory()
{
Dataset* data = getSelectedDataset();
if (getData(data) == 0) return false;
QString s = QFileDialog::getSaveFileName(0,
"Choose a Trajectory file to save",
getDatasetControl()->getWorkingDir().c_str(),
"DCD files(*.dcd)");
if (s == QString::null) return false;
String filename = ascii(s);
getDatasetControl()->setWorkingDirFromFilename_(filename);
DockResult* res = getData(data);
if (!res->getConformationSet()->writeDCDFile(filename))
{
setStatusbarText(tr("Could not write DCDFile."), true);
return false;
}
setStatusbarText(tr("Written DCDFile."), true);
return true;
}
void DockResultController::showDockResult()
{
Dataset* set = getSelectedDataset();
if (getData(set) == 0) return;
DatasetMessage* msg = new DatasetMessage(set, DatasetMessage::VISUALIZE);
getMainControl()->sendMessage(*msg);
}
/////////////////////////////////////////////////////////////////////
// VectorGrid Controller:
String VectorGridController::type = "Vector Grid";
VectorGridController::VectorGridController()
: DatasetController()
{
type_ = type;
file_formats_.push_back("bvg");
setIdentifier("VectorGridController");
registerThis();
}
VectorGridController::VectorGridController(VectorGridController& dc)
: DatasetController(dc)
{
setIdentifier("VectorGridController");
registerThis();
}
VectorGridController::~VectorGridController()
{
}
VectorGrid* VectorGridController::getData(Dataset* set)
{
VectorGridDataset* dset = dynamic_cast<VectorGridDataset*>(set);
if (dset == 0) return 0;
return dset->getData();
}
void VectorGridController::deleteDataset_(Dataset* set)
{
VectorGrid* data = getData(set);
if (data == 0) return;
delete data;
}
bool VectorGridController::write(Dataset* set, String /*filetype*/,
String filename)
{
if (getData(set) == 0) return false;
VectorGrid* dat = getData(set);
(*dat).binaryWrite(filename);
return true;
}
Dataset* VectorGridController::open(String /*filetype*/, String filename)
{
VectorGridDataset* set = new VectorGridDataset;
VectorGrid* dat = new VectorGrid;
(*dat).binaryRead(filename);
set->setData(dat);
set->setName(getNameFromFileName_(filename));
set->setType(type_);
return set;
}
QMenu* VectorGridController::buildContextMenu(QTreeWidgetItem* item)
{
QMenu* menu = DatasetController::buildContextMenu(item);
if (menu == 0) return 0;
menu->addSeparator();
menu->addAction("Visualize VectorGrid", this, SLOT(visualizeFieldLines()));
return menu;
}
bool VectorGridController::createMenuEntries()
{
if (!DatasetController::createMenuEntries()) return false;
insertMenuEntry_(MainControl::TOOLS_GRID, "Visualize Field Lines", SLOT(visualizeFieldLines()),
"Shortcut|Tools|Grid|Visualize_Field_Lines", QKeySequence(),
tr("Visualise a gradient grid per field lines"), UIOperationMode::MODE_ADVANCED);
getDatasetControl()->getMainControl()->insertPopupMenuSeparator(MainControl::TOOLS_GRID, UIOperationMode::MODE_ADVANCED);
return true;
}
bool VectorGridController::visualizeFieldLines()
{
Dataset* data = getSelectedDataset();
if (getData(data) == 0) return false;
FieldLinesDialog dialog;
dialog.vector_grid_ = getData(data);
dialog.potential_grid_ = 0;
vector<Dataset*> sets3d = getDatasetControl()->getDatasets(RegularData3DController::type);
if (sets3d.size() > 0)
{
RegularData3DDataset* rset = dynamic_cast<RegularData3DDataset*>(sets3d[0]);
if (rset == 0) return false;
dialog.potential_grid_ = rset->getData();
}
dialog.ac_ = dynamic_cast<AtomContainer*>(data->getComposite());
if (dialog.ac_ == 0)
{
const CompositeManager& cm = getMainControl()->getCompositeManager();
if (+cm.begin()) dialog.ac_ = (AtomContainer*) *cm.begin();
}
if (!dialog.exec()) return false;
Representation* rep = dialog.createLines();
if (rep == 0)
{
setStatusbarText(tr("Creation of field line failed, see logs for further details..."), true);
return false;
}
getMainControl()->insert(*rep);
getMainControl()->update(*rep);
setStatusbarText(String("Finished field line calculations. ") +
String(dialog.field_line_errors_) + " errorous positions tried.", true);
return true;
}
/////////////////////////////////////////////////////////////////////
// RaytraceableGrid Controller:
String RaytraceableGridController::type = "Raytraceable Grid";
RaytraceableGridController::RaytraceableGridController()
: DatasetController(),
rt_contour_surface_dialog_(0)
{
type_ = type;
setIdentifier("RaytraceableGridController");
registerThis();
file_formats_.push_back("vrt");
}
RaytraceableGridController::RaytraceableGridController(RaytraceableGridController& rc)
: DatasetController(rc),
rt_contour_surface_dialog_(rc.rt_contour_surface_dialog_)
{
setIdentifier("RaytraceableGridController");
registerThis();
file_formats_.assign(rc.file_formats_.begin(), rc.file_formats_.end());
}
RaytraceableGridController::~RaytraceableGridController()
{
if (rt_contour_surface_dialog_)
delete rt_contour_surface_dialog_;
}
bool RaytraceableGridController::write(Dataset* set, String /*filetype*/, String filename)
{
RaytraceableGrid* grid = getData(set);
if (grid == NULL)
{
return false;
}
grid->binaryWrite(filename);
return true;
}
RaytraceableGrid* RaytraceableGridController::getData(Dataset* set)
{
RaytraceableGridDataset* dset = dynamic_cast<RaytraceableGridDataset*>(set);
if (dset == 0) return 0;
return dset->getData();
}
void RaytraceableGridController::deleteDataset_(Dataset* set)
{
RaytraceableGrid* data = getData(set);
if (data == 0) return;
delete data;
}
QMenu* RaytraceableGridController::buildContextMenu(QTreeWidgetItem* item)
{
QMenu* menu = DatasetController::buildContextMenu(item);
if (menu == 0) return 0;
menu->addSeparator();
menu->addAction("Create Contour Surface", this, SLOT(visualizeRaytraceableContourSurface()));
menu->addSeparator();
return menu;
}
bool RaytraceableGridController::createMenuEntries()
{
if (!DatasetController::createMenuEntries()) return false;
getDatasetControl()->getMainControl()->insertPopupMenuSeparator(MainControl::TOOLS_GRID, UIOperationMode::MODE_ADVANCED);
return true;
}
void RaytraceableGridController::visualizeRaytraceableContourSurface()
{
Dataset* data = (Dataset*)getSelectedDataset();
if (getData(data) == 0)
{
BALLVIEW_DEBUG
return;
}
RaytraceableGrid* grid = getData(data);
RaytraceableContourSurfaceDialog rcsd(grid, getDatasetControl());
rcsd.exec();
/* if (rt_contour_surface_dialog_ == 0)
{
rt_contour_surface_dialog_ = new RaytraceableContourSurfaceDialog(getDatasetControl());
}
//rt_contour_surface_dialog_->setController(this);
//rt_contour_surface_dialog_->setGrid(getData(data));
//since this is no modal window no exec but:
///rt_contour_surface_dialog_->show();
rt_contour_surface_dialog_->raise();
rt_contour_surface_dialog_->activateWindow();
//rt_contour_surface_dialog_->exec();
TODO: something like
Representation* rep = new Representation();
rep->insert(*mesh);
rep->setModelType(MODEL_CONTOUR_SURFACE);
List<const Composite*> composites;
if (data.getComposite() != 0) composites.push_back(data.getComposite());
rep->setComposites(composites);
// Make sure BALLView knows about the new representation.
getMainControl()->insert(*rep);
getMainControl()->update(*rep);
*/
}
} // namespace VIEW
} // namespace BALL
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