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37 #ifndef GMX_TOPOLOGY_BLOCK_H
38 #define GMX_TOPOLOGY_BLOCK_H
44 #include "gromacs/utility/gmxassert.h"
45 #include "gromacs/utility/range.h"
53 /*! \brief Division of a range of indices into consecutive blocks
55 * A range of consecutive indices 0 to full.range.end() is divided
56 * into numBlocks() consecutive blocks of consecutive indices.
57 * Block b contains indices i for which block(b).begin() <= i < block(b).end().
59 class RangePartitioning
62 /*! \brief A block defined by a range of atom indices */
63 using Block = Range<int>;
65 /*! \brief Returns the number of blocks */
66 int numBlocks() const { return static_cast<int>(index_.size()) - 1; }
68 /*! \brief Returns the size of the block with index \p blockIndex */
69 Block block(int blockIndex) const
71 return Block(index_[blockIndex], index_[blockIndex + 1LL]);
74 /*! \brief Returns the full range */
75 Block fullRange() const { return Block(index_.front(), index_.back()); }
77 /*! \brief Returns a range starting at \p blockIndexBegin and ending at \p blockIndexEnd */
78 Block subRange(int blockIndexBegin, int blockIndexEnd) const
80 return Block(index_[blockIndexBegin], index_[blockIndexEnd]);
83 /*! \brief Returns true when all blocks have size 0 or numBlocks()=0 */
84 bool allBlocksHaveSizeOne() const { return (index_.back() == numBlocks()); }
86 /*! \brief Appends a block of size \p blockSize at the end of the range
88 * \note blocksize has to be >= 1
90 void appendBlock(int blockSize)
92 GMX_ASSERT(blockSize > 0, "block sizes should be >= 1");
93 index_.push_back(index_.back() + blockSize);
96 /*! \brief Removes all blocks */
97 void clear() { index_.resize(1); }
99 /*! \brief Reduces the number of blocks to \p newNumBlocks
101 * \note \p newNumBlocks should be <= numBlocks().
103 void reduceNumBlocks(int newNumBlocks)
105 GMX_ASSERT(newNumBlocks <= numBlocks(), "Can only shrink to fewer blocks");
106 index_.resize(newNumBlocks + 1LL);
109 /*! \brief Sets the partitioning to \p numBlocks blocks each of size 1 */
110 void setAllBlocksSizeOne(int numBlocks);
112 /*! \brief Returns the raw block index array, avoid using this */
113 std::vector<int>& rawIndex() { return index_; }
116 std::vector<int> index_ = { 0 }; /**< The list of block begin/end indices */
121 /* Deprecated, C-style version of RangePartitioning */
122 typedef struct t_block
124 int blockSize(int blockIndex) const
126 GMX_ASSERT(blockIndex < nr, "blockIndex should be in range");
127 return index[blockIndex + 1] - index[blockIndex];
130 int nr; /* The number of blocks */
131 int* index; /* Array of indices (dim: nr+1) */
132 int nalloc_index; /* The allocation size for index */
137 int nr; /* The number of blocks */
138 int* index; /* Array of indices in a (dim: nr+1) */
139 int nra; /* The number of atoms */
140 int* a; /* Array of atom numbers in each group */
142 /* Block i (0<=i<nr) runs from */
143 /* index[i] to index[i+1]-1. There will */
144 /* allways be an extra entry in index */
145 /* to terminate the table */
146 int nalloc_index; /* The allocation size for index */
147 int nalloc_a; /* The allocation size for a */
151 * Fully initialize t_block datastructure.
153 * Initializes a \p block and sets up the first index to zero.
155 * \param[in,out] block datastructure to initialize.
157 void init_block(t_block* block);
160 * Fully initialize t_blocka datastructure.
162 * Initializes a \p block and sets up the first index to zero.
163 * The atom number array is initialized to nullptr.
165 * \param[in,out] block datastructure to initialize.
167 void init_blocka(t_blocka* block);
170 * In general all t_block datastructures should be avoided
171 * in favour of RangePartitioning. This here is a simple cludge
172 * to use more modern initialization while we move to the use
173 * of RangePartitioning.
177 * Minimal initialization of t_block datastructure.
179 * Performs the equivalent to a snew on a t_block, setting all
180 * values to zero or nullptr. Needed for some cases where the topology
181 * handling expects a block to be valid initialized (e.g. during domain
182 * decomposition) but without the first block set to zero.
184 * \param[in,out] block datastructure to initialize.
186 void init_block_null(t_block* block);
189 * Minimal initialization of t_blocka datastructure.
191 * Performs the equivalent to a snew on a t_blocka, setting all
192 * values to zero or nullptr. Needed for some cases where the topology
193 * handling expects a block to be valid initialized (e.g. during domain
194 * decomposition) but without the first block set to zero.
196 * \param[in,out] block datastructure to initialize.
198 void init_blocka_null(t_blocka* block);
200 t_blocka* new_blocka();
201 /* allocate new block */
203 void done_block(t_block* block);
204 void done_blocka(t_blocka* block);
206 void copy_blocka(const t_blocka* src, t_blocka* dest);
208 void copy_block(const t_block* src, t_block* dst);
210 void stupid_fill_block(t_block* grp, int natom, gmx_bool bOneIndexGroup);
211 /* Fill a block structure with numbers identical to the index
212 * (0, 1, 2, .. natom-1)
213 * If bOneIndexGroup, then all atoms are lumped in one index group,
214 * otherwise there is one atom per index entry
217 void stupid_fill_blocka(t_blocka* grp, int natom);
218 /* Fill a block structure with numbers identical to the index
219 * (0, 1, 2, .. natom-1)
220 * There is one atom per index entry
223 void pr_block(FILE* fp, int indent, const char* title, const t_block* block, gmx_bool bShowNumbers);
224 void pr_blocka(FILE* fp, int indent, const char* title, const t_blocka* block, gmx_bool bShowNumbers);
225 void pr_listoflists(FILE* fp, int indent, const char* title, const gmx::ListOfLists<int>* block, gmx_bool bShowNumbers);