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Cleans up some code

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This commit is contained in:
Brian Kelley
2017-07-24 18:22:42 -04:00
parent 95e82a1398
commit aed2a201bf
1 changed files with 7 additions and 6 deletions
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13
Code/GraphMol/RGroupDecomposition/RGroupDecomp.cpp
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@@ -250,8 +250,8 @@ namespace {
struct RGroupMatch {
size_t core_idx;
std::map<int, RGroupData> rgroups;
RGroupMatch( size_t core_idx, const std::map<int, RGroupData> &rgroups ) :
core_idx(core_idx), rgroups(rgroups) {
RGroupMatch( size_t core_index, const std::map<int, RGroupData> &input_rgroups ) :
core_idx(core_index), rgroups(input_rgroups) {
}
};
@@ -261,8 +261,8 @@ struct CartesianProduct {
std::vector<size_t> sizes;
size_t maxPermutations;
size_t permutationCount;
CartesianProduct(const std::vector<size_t> &sizes)
: permutation(sizes.size(), 0), sizes(sizes), permutationCount(0) {
CartesianProduct(const std::vector<size_t> &inputSizes)
: permutation(sizes.size(), 0), sizes(inputSizes), permutationCount(0) {
maxPermutations = 1;
for (size_t i = 0; i < sizes.size(); ++i)
maxPermutations *= sizes[i]; // may overflow....
@@ -382,6 +382,7 @@ double score(const std::vector<size_t> &permutation,
}
const unsigned int EMPTY_CORE_LABEL=-100000;
struct RGroupDecompData {
// matches[mol_idx] == vector of potential matches
@@ -403,14 +404,14 @@ struct RGroupDecompData {
RGroupDecompData(const RWMol &inputCore,
const RGroupDecompositionParameters &inputParams) :
cores(), newCores(), newCoreLabel(-100000), params(inputParams) {
cores(), newCores(), newCoreLabel(EMPTY_CORE_LABEL), params(inputParams) {
cores[0] = inputCore;
prepareCores();
}
RGroupDecompData(const std::vector<ROMOL_SPTR> &inputCores,
const RGroupDecompositionParameters &inputParams) :
cores(), newCores(), newCoreLabel(-100000), params(inputParams) {
cores(), newCores(), newCoreLabel(EMPTY_CORE_LABEL), params(inputParams) {
for(size_t i=0;i<inputCores.size(); ++i) {
cores[i] = *inputCores[i].get();