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/**
* @file
* Isosurface with VTKm
*
* (c) 2020 Schrodinger, Inc.
*/
#include "ContourSurf.h"
#include "CarveHelper.h"
#include "Feedback.h"
#include "Isosurf.h"
#include "Tetsurf.h"
#include "Util.h"
#include "marching_cubes.h"
static constexpr size_t vertices_per_tri = 3;
static constexpr size_t floats_per_trivertex = 3 + 3; // xyz + normal
static constexpr size_t floats_per_tri =
floats_per_trivertex * vertices_per_tri;
/**
* Value to fill into ObjectSurfaceState::N
*/
inline unsigned get_num_per_strip(cIsosurfaceMode mode)
{
switch (mode) {
case cIsosurfaceMode::dots:
return 1;
case cIsosurfaceMode::lines:
return 2;
default:
// triangles have 3 normals and 3 vertices
return 6;
}
}
/**
* Resize and fill the "num" array, accoring to mode and number of floats.
* @return number of primitives (e.g. triangles)
*/
static size_t fill_num_array(
pymol::vla<int>& num, size_t float_count, cIsosurfaceMode mode)
{
const auto num_per_strip = get_num_per_strip(mode);
const auto n_tri = float_count / (3 * num_per_strip);
num.resize(n_tri + 1);
num[n_tri] = 0;
std::fill_n(num.data(), n_tri, num_per_strip);
return n_tri;
}
/**
* Get triangle winding indices for the requested side
*/
static const int* get_winding_indices(cIsosurfaceSide side)
{
static const int indices_winding_front[] = {0, 2, 1};
static const int indices_winding_back[] = {0, 1, 2};
return side == cIsosurfaceSide::front ? indices_winding_front
: indices_winding_back;
}
/**
* Flip the side for negative iso-levels
*/
static cIsosurfaceSide get_adjusted_side(float level, cIsosurfaceSide side)
{
return level >= 0 ? side
: (side == cIsosurfaceSide::front) ? cIsosurfaceSide::back
: cIsosurfaceSide::front;
}
#ifdef _PYMOL_VTKM
#ifdef _WIN32
// error C2039: '_copysign': is not a member of 'std'
// https://docs.microsoft.com/en-us/troubleshoot/cpp/c2653-c2039-error-reference-function
namespace std
{
using ::copysign;
}
#endif
#include <vtkm/Version.h>
#include <vtkm/cont/DataSetBuilderUniform.h>
#include <vtkm/filter/Contour.h>
#include <cassert>
#include <set>
#include <vector>
#if VTKM_VERSION_MINOR < 6 && VTKM_VERSION_PATCH > 0
// 1.5.1
#define ReadPortal GetPortalConstControl
#define make_ArrayHandleMove(v) make_ArrayHandle(v, vtkm::CopyFlag::Off)
#endif
/**
* Make a copy of a field (with operator()) and expose an array-like data access
* API (operator[], empty(), size()).
*/
template <typename T, size_t Dim = 3> class CopyFieldFunctor
{
std::vector<T> m_data;
public:
const bool empty() const { return m_data.empty(); }
const size_t size() const { return m_data.size() / Dim; }
const T* operator[](size_t pos) const { return m_data.data() + Dim * pos; }
template <typename VecU, typename Storage>
void operator()(const vtkm::cont::ArrayHandle<VecU, Storage>&)
{
assert(false);
}
template <typename U, typename Storage>
void operator()(
const vtkm::cont::ArrayHandle<vtkm::Vec<U, Dim>, Storage>& array)
{
using VecType = vtkm::VecTraits<typename vtkm::Vec<U, Dim>>;
auto const& portal = array.ReadPortal();
auto const numIndices = portal.GetNumberOfValues();
m_data.reserve(numIndices * Dim);
for (vtkm::Id index = 0; index < numIndices; ++index) {
const auto& vec = portal.Get(index);
assert(VecType::GetNumberOfComponents(vec) == Dim);
for (vtkm::IdComponent c = 0; c < Dim; ++c) {
m_data.emplace_back(VecType::GetComponent(vec, c));
}
}
}
};
/**
* Copies a surface to a flat array which corresponds to
* ObjectSurfaceState::V (with constant ObjectSurfaceState::N)
*/
class CopySurfaceFunctor
{
using CellSetType = vtkm::cont::CellSetSingleType<>;
using NormalData = CopyFieldFunctor<float>;
const CellSetType& m_cellset;
const NormalData& m_normals;
const cIsosurfaceSide m_side;
const int* m_indices_winding;
const CarveHelper* m_carvehelper;
const cIsosurfaceMode m_mode;
pymol::vla<float>& m_out; //!< corresponds to ObjectSurfaceState::V
size_t m_out_size = 0;
//! Set of already added lines or dots indices
std::set<std::pair<size_t, size_t>> m_indices_done;
//! Add vertex XYZ to the out array
template <typename PointsPortal>
void add_vertex(PointsPortal const& pointsPortal, size_t pointIndex)
{
using VecType = vtkm::VecTraits<typename PointsPortal::ValueType>;
const auto& point = pointsPortal.Get(pointIndex);
assert(VecType::GetNumberOfComponents(point) == 3);
for (vtkm::IdComponent c = 0; c < 3; ++c) {
*m_out.check(m_out_size++) = VecType::GetComponent(point, c);
}
}
//! Add triangle corners to the out array if they have not beed added yet and
//! if not carved.
template <typename PointsPortal, typename ConnectivityPortal>
void add_unique_dots_for_triangle(PointsPortal const& pointsPortal,
ConnectivityPortal const& connPortal, size_t cellIndex)
{
for (size_t j = 0; j < vertices_per_tri; ++j) {
size_t index = connPortal.Get(cellIndex * vertices_per_tri + j);
if (m_indices_done.emplace(index, 0).second) {
add_vertex(pointsPortal, index);
if (m_carvehelper &&
m_carvehelper->is_excluded(&m_out[m_out_size - 3])) {
m_out_size -= 3;
}
}
}
}
//! Add triangle edges to the out array if they have not beed added yet and if
//! not carved.
template <typename PointsPortal, typename ConnectivityPortal>
void add_unique_lines_for_triangle(PointsPortal const& pointsPortal,
ConnectivityPortal const& connPortal, size_t cellIndex)
{
for (int j = 0; j < vertices_per_tri; ++j) {
size_t index1 = connPortal.Get(cellIndex * vertices_per_tri + j);
size_t index2 = connPortal.Get(cellIndex * vertices_per_tri + //
(j + 1) % vertices_per_tri);
if (index2 > index1) {
std::swap(index1, index2);
}
if (m_indices_done.emplace(index1, index2).second) {
add_vertex(pointsPortal, index1);
add_vertex(pointsPortal, index2);
if (m_carvehelper && m_carvehelper->is_excluded( //
&m_out[m_out_size - 3], //
&m_out[m_out_size - 6])) {
m_out_size -= 6;
}
}
}
}
//! Add a triangle to the out array if not carved.
template <typename PointsPortal, typename ConnectivityPortal>
void add_triangle(PointsPortal const& pointsPortal,
ConnectivityPortal const& connPortal, size_t cellIndex)
{
for (int j = 0; j < vertices_per_tri; ++j) {
const int jj = m_indices_winding[j];
const auto index = connPortal.Get(cellIndex * vertices_per_tri + jj);
// add normal
assert(index < m_normals.size());
for (unsigned c = 0; c != 3; ++c) {
assert(int(m_side) == 1 || int(m_side) == -1);
*m_out.check(m_out_size++) = m_normals[index][c] * -int(m_side);
}
add_vertex(pointsPortal, index);
}
if (m_carvehelper &&
m_carvehelper->is_excluded(
&m_out[m_out_size - 3 - floats_per_trivertex * 0],
&m_out[m_out_size - 3 - floats_per_trivertex * 1],
&m_out[m_out_size - 3 - floats_per_trivertex * 2])) {
m_out_size -= floats_per_tri;
}
}
public:
CopySurfaceFunctor(const CellSetType& cellset, const NormalData& normals,
pymol::vla<float>& out, cIsosurfaceSide side,
const CarveHelper* carvehelper, cIsosurfaceMode mode)
: m_cellset(cellset)
, m_normals(normals)
, m_out(out)
, m_side(side)
, m_carvehelper(carvehelper)
, m_mode(mode)
{
m_indices_winding = get_winding_indices(side);
}
template <typename VecT, typename Storage>
void operator()(const vtkm::cont::ArrayHandle<VecT, Storage>& array)
{
static_assert(VecT::NUM_COMPONENTS == 3, "");
static_assert(
std::is_floating_point<typename VecT::ComponentType>::value, "");
auto const& pointsPortal = array.ReadPortal();
auto const& connPortal =
m_cellset
.GetConnectivityArray(
vtkm::TopologyElementTagCell(), vtkm::TopologyElementTagPoint())
.ReadPortal();
auto const nTri = m_cellset.GetNumberOfCells();
auto const out_size_expected = nTri * floats_per_tri;
m_out.reserve(out_size_expected);
for (vtkm::Id i = 0; i < nTri; ++i) {
assert(m_cellset.GetNumberOfPointsInCell(i) == vertices_per_tri);
switch (m_mode) {
case cIsosurfaceMode::triangles_grad_normals:
case cIsosurfaceMode::triangles_tri_normals:
add_triangle(pointsPortal, connPortal, i);
break;
case cIsosurfaceMode::lines:
add_unique_lines_for_triangle(pointsPortal, connPortal, i);
break;
case cIsosurfaceMode::dots:
add_unique_dots_for_triangle(pointsPortal, connPortal, i);
break;
}
}
m_out.resize(m_out_size);
assert(m_out_size <= out_size_expected);
}
};
/**
* VTK-m implementation of ContourSurfVolume
*/
static int ContourSurfVolumeVtkm(PyMOLGlobals* G, Isofield* field, float level,
pymol::vla<int>& num, //
pymol::vla<float>& vert, //
const int* range, //
cIsosurfaceMode const mode, //
const CarveHelper* carvehelper, //
cIsosurfaceSide side)
{
int range_store[6] = {0, 0, 0};
if (!range) {
copy3(field->dimensions, range_store + 3);
range = range_store;
}
const CField& data = *field->data; // CFieldTyped<float>(n_dims=3)
const CField& points = *field->points; // CFieldTyped<float>(n_dim=4)
std::string const pointFieldName = "pointdata";
auto const pointDimensions =
vtkm::Id3(range[3] - range[0], range[4] - range[1], range[5] - range[2]);
auto const n_points =
pointDimensions[0] * pointDimensions[1] * pointDimensions[2];
// field as flat array in [z][y][x] order with shape pointDimensions
std::vector<vtkm::Float32> pointdata;
std::vector<vtkm::Vec3f> coorddata;
pointdata.reserve(n_points);
coorddata.reserve(n_points);
for (size_t z = range[2]; z != range[5]; ++z) {
for (size_t y = range[1]; y != range[4]; ++y) {
for (size_t x = range[0]; x != range[3]; ++x) {
pointdata.emplace_back(data.get<float>(x, y, z));
coorddata.emplace_back( //
points.get<float>(x, y, z, 0), //
points.get<float>(x, y, z, 1), //
points.get<float>(x, y, z, 2));
}
}
}
auto dataSet = vtkm::cont::DataSetBuilderUniform().Create(pointDimensions);
dataSet.GetCoordinateSystem().SetData(
vtkm::cont::make_ArrayHandleMove(std::move(coorddata)));
dataSet.AddField(vtkm::cont::make_Field(pointFieldName,
vtkm::cont::Field::Association::POINTS, pointdata, vtkm::CopyFlag::Off));
vtkm::filter::Contour filter;
filter.SetIsoValue(level);
filter.SetActiveField(pointFieldName);
filter.SetGenerateNormals(mode == cIsosurfaceMode::triangles_grad_normals ||
mode == cIsosurfaceMode::triangles_tri_normals);
filter.SetComputeFastNormalsForStructured(
mode == cIsosurfaceMode::triangles_tri_normals);
auto outputData = filter.Execute(dataSet);
auto normalscopy = CopyFieldFunctor<float>();
if (filter.GetGenerateNormals()) {
outputData.GetPointField(filter.GetNormalArrayName())
.GetData()
.CastAndCall(normalscopy);
}
auto const& vertices = outputData.GetCoordinateSystem();
auto const& cellsetsingletype =
outputData.GetCellSet().Cast<vtkm::cont::CellSetSingleType<>>();
side = get_adjusted_side(level, side);
vtkm::cont::CastAndCall(
vertices.GetData(), CopySurfaceFunctor{cellsetsingletype, normalscopy,
vert, side, carvehelper, mode});
return fill_num_array(num, vert.size(), mode);
}
#endif
class PyMOLMcField : public mc::Field
{
const Isofield* m_field = nullptr;
int m_offset[3]{};
int m_dim[3]{};
public:
PyMOLMcField(const Isofield* field, const int* range)
: m_field(field)
{
if (!range) {
copy3(field->dimensions, m_dim);
} else {
copy3(range, m_offset);
m_dim[0] = range[3] - range[0];
m_dim[1] = range[4] - range[1];
m_dim[2] = range[5] - range[2];
}
}
size_t xDim() const override { return m_dim[0]; }
size_t yDim() const override { return m_dim[1]; }
size_t zDim() const override { return m_dim[2]; }
float get(size_t x, size_t y, size_t z) const override
{
return m_field->data->get<float>(
x + m_offset[0], y + m_offset[1], z + m_offset[2]);
}
mc::Point get_point(size_t x, size_t y, size_t z) const override
{
x += m_offset[0];
y += m_offset[1];
z += m_offset[2];
return {
m_field->points->get<float>(x, y, z, 0),
m_field->points->get<float>(x, y, z, 1),
m_field->points->get<float>(x, y, z, 2),
};
}
};
/**
* Isosurface using code based on
* https://github.com/ilastik/marching_cubes
*/
static int ContourSurfVolumeMcBasic(PyMOLGlobals* G, Isofield* field,
float level,
pymol::vla<int>& num, //
pymol::vla<float>& vert, //
const int* range, //
cIsosurfaceMode mode, //
const CarveHelper* carvehelper, //
cIsosurfaceSide side)
{
switch (mode) {
case cIsosurfaceMode::triangles_grad_normals:
case cIsosurfaceMode::triangles_tri_normals:
break;
default:
PRINTFB(G, FB_Isosurface, FB_Warnings)
" %s: Mode not implemented: %d\n", __func__, int(mode) ENDFB(G);
return -1;
}
PyMOLMcField pmcfield(field, range);
auto mesh = mc::march(
pmcfield, level, mode == cIsosurfaceMode::triangles_grad_normals);
if (mode == cIsosurfaceMode::triangles_tri_normals) {
calculateNormals(mesh);
}
assert(mesh.normals);
side = get_adjusted_side(level, side);
const auto* indices_winding = get_winding_indices(side);
int const normal_dir = int(side);
assert(normal_dir == 1 || normal_dir == -1);
size_t vert_size = 0;
for (size_t i = 0; i < mesh.faceCount; ++i) {
vert.check(vert_size + 6 * 3 - 1);
for (size_t j = 0; j < 3; ++j) {
const int jj = indices_winding[j];
auto const& normal = mesh.normals[mesh.faces[i * 3 + jj]];
vert[vert_size++] = normal.x * normal_dir;
vert[vert_size++] = normal.y * normal_dir;
vert[vert_size++] = normal.z * normal_dir;
auto const& point = mesh.vertices[mesh.faces[i * 3 + jj]];
vert[vert_size++] = point.x;
vert[vert_size++] = point.y;
vert[vert_size++] = point.z;
}
if (carvehelper && carvehelper->is_excluded(
&vert[vert_size - 3 - floats_per_trivertex * 0],
&vert[vert_size - 3 - floats_per_trivertex * 1],
&vert[vert_size - 3 - floats_per_trivertex * 2])) {
vert_size -= floats_per_tri;
}
}
vert.resize(vert_size);
return fill_num_array(num, vert.size(), mode);
}
/**
* Generate an isosurface with VTK-m. If VTK-m is not available, fall back to
* the legacy Marching Tetrahedra implementation.
*
* @see TetsurfVolume
*/
int ContourSurfVolume(PyMOLGlobals* G, Isofield* field, float level,
pymol::vla<int>& num, //
pymol::vla<float>& vert, //
const int* range, //
cIsosurfaceMode mode, //
const CarveHelper* carvehelper, //
cIsosurfaceSide side)
{
auto type = static_cast<cIsosurfaceAlgorithm>(
SettingGet<int>(G, cSetting_isosurface_algorithm));
int n_tri = 0;
switch (type) {
case cIsosurfaceAlgorithm::MARCHING_CUBES_VTKM:
#ifdef _PYMOL_VTKM
n_tri = ContourSurfVolumeVtkm(
G, field, level, num, vert, range, mode, carvehelper, side);
break;
#elif !defined(_WEBGL)
PRINTFB(G, FB_Isosurface, FB_Warnings)
" %s: VTKm not available, falling back to internal implementation\n",
__func__ ENDFB(G);
#endif
case cIsosurfaceAlgorithm::MARCHING_CUBES_BASIC:
n_tri = ContourSurfVolumeMcBasic(
G, field, level, num, vert, range, mode, carvehelper, side);
if (n_tri >= 0)
break;
case cIsosurfaceAlgorithm::MARCHING_TETRAHEDRA:
n_tri = TetsurfVolume(
G, field, level, num, vert, range, mode, carvehelper, side);
break;
default:
PRINTFB(G, FB_Isosurface, FB_Errors)
" %s: Invalid surface_type: %d\n", __func__, int(type) ENDFB(G);
}
return n_tri;
}
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