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774892a9ab
* First pass of fixing layout of OH/NH type drawing. * Fixed scale for N/S NH type groups. * Fixed bond end points with new display of heteroatoms. * Fixed case where it drew aromatic dashed bonds in wrong ring for morphine. * Minor edit. * Fixed non-drawing of chiral bonds. * Removed use of boost for_each. * Modern atom traversal. * Put in fixed scale for drawings. Made drawMolecule() take note of prepareMolsBeforeDrawing. Updated more iterators to modern idiom. * Added fixed bond length for drawing. * Fixed drawing of CH4, NH3 etc. * Stash of working but ugly, prior to re-work. * Better, simpler splitting of atom symbols. * Took clang-tidy's advice about use of override. * Tidied up drawing of text strings. * Tweaked what is classed as vertical bond in drawing. * fixedBondLength now down-scales if it would overflow the draw window. * Some tidying. * Tests for new parameters in JSON. Fixed some existing tests where, for example, scale on picture is now different. * Added option to rotate 2D draw coords before drawing. * First pass at highlighting atoms in multiple colours. Circles only at the moment. * Line width scales if big enough. * Tweaked SVG text drawing. * Added highlighting with more than 1 colour on an atom. C++ only. * Fixed some issues with widths of highlights in a frustrating game of whackamole. Updated some tests accordingly. * Added Python wrapper for new drawing code. * Removed debugging writes. * Added C++ test for multi-coloured highlights. * Added python test for multi-coloured highlights. * Attempt to show radicals. * Tidied up radicals in drawing, including a bullet instead of full stop in SVG. * Fixed catch_tests.cpp for MolDraw2D. * Fixed crash in Python wrappers on OSX. * Fixed test5_2.svg bug (trailing </tspan>). Made wavy line width scale as other lines do. * Improved placing of charges. * We're already in the future. * Fixed a number of bugs that made drawMolecules not set the scales properly. * Fixed Cairo wavy line width. * Fixed non-closure of collision boxes. * Added maximum font size for text, with tests. * Addressed all Greg's first PR change requests. * Fixed crash in extractAtomsymbols. * stop using coordgen and adjust tests to reflect that there's a bit of reformatting in here too * Fixed layout of reactions. * Fiddled with moldraw2DTest1 tests again. * Fiddled with catch test. * Fixed istope postion in W atom labels. * Minor tweak to cairo, * update expected results Co-authored-by: David Cosgrove <david@cozchemix.co.uk> Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
86 lines
2.5 KiB
C++
86 lines
2.5 KiB
C++
//
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// Copyright (C) 2003-2006 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDGeneral/export.h>
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#ifndef __RD_TRANSFORM2D_H__
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#define __RD_TRANSFORM2D_H__
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#include "Transform.h"
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#include <Numerics/SquareMatrix.h>
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namespace RDGeom {
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class Point2D;
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const unsigned int DIM_2D = 3;
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class RDKIT_RDGEOMETRYLIB_EXPORT Transform2D
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: public RDNumeric::SquareMatrix<double> {
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public:
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//! \brief Constructor
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/*!
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Initialize to an identity matrix transformation
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This is a 3x3 matrix that includes the rotation and translation parts
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see Foley's "Introduction to Computer Graphics" for the representation
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Operator *= and = are provided by the parent class square matrix.
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Operator *= needs some explanation, since the order matters. This transform
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gets set to
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the combination other and the current state of this transform
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If this_old and this_new are the states of this object before and after this
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function
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we have
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this_new(point) = this_old(other(point))
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*/
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Transform2D() : RDNumeric::SquareMatrix<double>(DIM_2D, 0.0) {
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unsigned int i, id;
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for (i = 0; i < DIM_2D; i++) {
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id = i * (DIM_2D + 1);
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d_data[id] = 1.0;
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}
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}
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void setToIdentity();
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void TransformPoint(Point2D &pt) const;
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void SetTranslation(const Point2D &pt);
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/*! \brief Set the transform so that the specified points are aligned
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*
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* The resulting transformation will align pt1 with ref1, and rotation
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* pt2 such that the line betweem (pt1, pt2) will align with
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* with the line (ref1, ref2)
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*/
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void SetTransform(const Point2D &ref1, const Point2D &ref2,
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const Point2D &pt1, const Point2D &pt2);
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/*! \brief Set the trans form to counterclock wise rotation by the specified
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*value around point
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*
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* ARGUMENTS:
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* - pt : point about which to rotate
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* - angle : the angle by which to rotate, in radians
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*/
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void SetTransform(const Point2D &pt, double angle);
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private:
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};
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} // namespace RDGeom
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/*! \brief Combine two transforms and return the results as a new transform
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*
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* The order is important here, on two transforms t1 and t2
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* t3 = t1*t2
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* The resulting transform t3 has the folliwng effect
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* t3(point) = t1(t2(point))
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*/
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RDKIT_RDGEOMETRYLIB_EXPORT RDGeom::Transform2D operator*(
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const RDGeom::Transform2D &t1, const RDGeom::Transform2D &t2);
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#endif
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