diff --git a/src/plugins/io_cube/cube_funcs.cpp b/src/plugins/io_cube/cube_funcs.cpp index a5b92ca1d..159bc7d6b 100644 --- a/src/plugins/io_cube/cube_funcs.cpp +++ b/src/plugins/io_cube/cube_funcs.cpp @@ -55,13 +55,13 @@ PluginTypes::PluginType CubeGridPlugin::type() const // Return category of plugin int CubeGridPlugin::category() const { - return PluginTypes::ModelFilePlugin; + return PluginTypes::GridFilePlugin; } // Name of plugin QString CubeGridPlugin::name() const { - return QString("Cube (dlputils) 3D probability density"); + return QString("Gaussian cube"); } // Nickname of plugin @@ -79,7 +79,7 @@ bool CubeGridPlugin::enabled() const // Description (long name) of plugin QString CubeGridPlugin::description() const { - return QString("Import/export for cube files"); + return QString("Import for Gaussian cube files"); } // Related file extensions @@ -107,108 +107,66 @@ bool CubeGridPlugin::canImport() const // Import data from the specified file bool CubeGridPlugin::importData() { -//filter(type="importmodel", name="Gaussian Cube", nickname="cube", extension="cube", glob="*.cube", zmap="numeric") -//{ -// # Variable declaration -// string e,title; -// int natoms,nx,ny,nz,i,j,k; -// vector origin, x,y,z; -// double rx,ry,rz,data; -// -// # Since we must create the model first, and then set all grid date afterwards, -// # store all grid-related values for later until we've finalised the model. -// -// # Lines 1-2: Comments (use first as title) -// getLine(title); -// skipLine(); -// -// # Line 3: Number of atoms and coordinate origin of surface -// readLine(natoms, origin.x, origin.y, origin.z); -// -// # Lines 4-6: Number of voxels and axis vector -// readLine(nx, x.x, x.y, x.z); -// readLine(ny, y.x, y.y, y.z); -// readLine(nz, z.x, z.y, z.z); -// -// # Lines 7-(7+natoms) Molecule Definition -// newModel(title); -// for (i=0; i origin = fileParser_.arg3d(1); + + // Lines 4-6: Number of voxels and axis vector + Vec3 nXYZ; + if (!fileParser_.parseLine()) return false; + nXYZ.x = fileParser_.argi(0); + double xFactor = nXYZ.x < 0 ? 1.0 : ANGBOHR; + Vec3 xAxis = fileParser_.arg3d(1); + nXYZ.y = fileParser_.argi(0); + double yFactor = nXYZ.y < 0 ? 1.0 : ANGBOHR; + Vec3 yAxis = fileParser_.arg3d(1); + nXYZ.z = fileParser_.argi(0); + double zFactor = nXYZ.z < 0 ? 1.0 : ANGBOHR; + Vec3 zAxis = fileParser_.arg3d(1); + + // Lines 7-(7+natoms) Molecule Definition (SKIP) + fileParser_.skipLines(nAtoms); + + // Create new grid in the target model + Grid* grid = createGrid(targetModel()); + grid->setName(fileParser_.filename()); + + grid->initialise(Grid::RegularXYZData, nXYZ); + Messenger::print("Grid size (points) is : {%i,%i,%i}\n", nXYZ.x, nXYZ.y, nXYZ.z); + Messenger::print("Grid origin is : {%f,%f,%f}\n", origin.x, origin.y, origin.z); + + grid->setOrigin(origin); + Matrix axes; + axes.setColumn(0, xAxis * xFactor, 0.0); + axes.setColumn(1, yAxis * yFactor, 0.0); + axes.setColumn(2, zAxis * zFactor, 0.0); + grid->setAxes(axes); + + // Read in volumetric data + QString arg; + for (int i=0; isetNextData(arg.toDouble()); + } + } + } + return true; } diff --git a/src/plugins/io_cube/cubemodel_funcs.cpp b/src/plugins/io_cube/cubemodel_funcs.cpp index cd29fb3e6..f052e6036 100644 --- a/src/plugins/io_cube/cubemodel_funcs.cpp +++ b/src/plugins/io_cube/cubemodel_funcs.cpp @@ -61,7 +61,7 @@ int CubeModelPlugin::category() const // Name of plugin QString CubeModelPlugin::name() const { - return QString("Cube (dlputils) 3D probability density"); + return QString("Gaussian cube file (including atomic coordinate data)"); } // Nickname of plugin @@ -79,7 +79,7 @@ bool CubeModelPlugin::enabled() const // Description (long name) of plugin QString CubeModelPlugin::description() const { - return QString("Import/export for dlputils Cube files"); + return QString("Import/export for Gaussian-format cube files"); } // Related file extensions @@ -123,9 +123,11 @@ bool CubeModelPlugin::importData() nXYZ.x = fileParser_.argi(0); double xFactor = nXYZ.x < 0 ? 1.0 : ANGBOHR; Vec3 xAxis = fileParser_.arg3d(1); + if (!fileParser_.parseLine()) return false; nXYZ.y = fileParser_.argi(0); double yFactor = nXYZ.y < 0 ? 1.0 : ANGBOHR; Vec3 yAxis = fileParser_.arg3d(1); + if (!fileParser_.parseLine()) return false; nXYZ.z = fileParser_.argi(0); double zFactor = nXYZ.z < 0 ? 1.0 : ANGBOHR; Vec3 zAxis = fileParser_.arg3d(1); @@ -140,7 +142,7 @@ bool CubeModelPlugin::importData() { if (!fileParser_.parseLine()) return false; - r = fileParser_.arg3d(1); + r = fileParser_.arg3d(2); r.x *= xFactor; r.y *= yFactor; r.z *= zFactor; @@ -165,6 +167,7 @@ bool CubeModelPlugin::importData() axes.setColumn(1, yAxis * yFactor, 0.0); axes.setColumn(2, zAxis * zFactor, 0.0); grid->setAxes(axes); + axes.print(); // Read in volumetric data QString arg; @@ -174,7 +177,7 @@ bool CubeModelPlugin::importData() { for (int k=0; k