#pragma once /* A* ------------------------------------------------------------------- B* This file contains source code for the PyMOL computer program C* Copyright (c) Schrodinger, LLC. D* ------------------------------------------------------------------- E* It is unlawful to modify or remove this copyright notice. F* ------------------------------------------------------------------- G* Please see the accompanying LICENSE file for further information. H* ------------------------------------------------------------------- I* Additional authors of this source file include: -* -* -* Z* ------------------------------------------------------------------- */ /* Map - a 3-D hash object for optimizing neighbor searches */ #include "Vector.h" #include struct PyMOLGlobals; using MapFlag_t = int; struct MapType { PyMOLGlobals* G; float Div; float recipDiv; Vector3i Dim; int D1D2; Vector3i iMin, iMax; std::vector Head; std::vector Link; std::vector EHead; std::vector EList; std::vector EMask; int NVert; Vector3f Max, Min; MapType(PyMOLGlobals* G, float range, const float* vert, int nVert, const float* extent = nullptr, const MapFlag_t* flag = nullptr); int size() const; }; struct MapCacheType { std::vector Cache; // cached indices (0 = not cached, 1 = cached) std::vector CacheLink; // linked list of cached indices int CacheStart = -1; // linked list head of cached indices // TODO: all caches should have valid map. // Current usages should be in a std::optional. MapCacheType() = default; MapCacheType(const MapType& I); /** * @param idx map index * @return true if the given map index is cached */ bool cached(std::size_t idx) const; /** * Mark the given map index as cached * @param idx map index */ void cache(std::size_t idx); }; #define MapBorder 2 int MapSetupExpress(MapType* I); int MapSetupExpressPerp(MapType* I, const float* vert, float front, int nVertHint, int negative_start, const int* spanner); #define MapFree(I) delete (I) #define MapFirst(m, a, b, c) \ (m->Head.data() + ((a) * m->D1D2) + ((b) * m->Dim[2]) + (c)) #define MapEStart(m, a, b, c) \ (m->EHead.data() + ((a) * m->D1D2) + ((b) * m->Dim[2]) + (c)) #define MapNext(m, a) (m->Link[a]) void MapLocus(const MapType* map, const float* v, int* a, int* b, int* c); int* MapLocusEStart(MapType* map, const float* v); void MapCacheReset(MapCacheType& M); float MapGetSeparation(PyMOLGlobals* G, float range, const float* mx, const float* mn, float* diagonal); float MapGetDiv(MapType* I); /* special routines for raytracing */ int MapInsideXY(MapType* I, const float* v, int* a, int* b, int* c); int MapSetupExpressXY(MapType* I, int n_vert, int negative_start); int MapSetupExpressXYVert( MapType* I, float* vert, int n_vert, int negative_start); /** * Range iteration over points in proximity of a 3D query point */ class MapEIter { const int* m_elist = nullptr; int m_i = 0; public: MapEIter() = default; /** * @param map Map to query * @param v 3D query point * @param excl If true, exclude `v` if it's outside the grid */ MapEIter(MapType& map, const float* v, bool excl = true); bool operator!=(MapEIter const& other) const { return m_i != other.m_i; } int operator*() const { return m_elist[m_i]; } MapEIter& operator++() { if (m_elist[++m_i] < 0) { m_i = 0; } return *this; } MapEIter begin() const { return *this; } MapEIter end() const { return {}; } }; bool MapAnyWithin( MapType& map, const float* v_map, const float* v_query, float cutoff);