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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CONFGEN_CONFORMERGENERATORSETTINGS_HPP
30 #define CDPL_CONFGEN_CONFORMERGENERATORSETTINGS_HPP
210 typedef std::pair<std::size_t, std::size_t>
STPair;
211 typedef std::pair<std::size_t, double> STDoublePair;
213 typedef std::vector<STDoublePair> STDoublePairArray;
215 template <
typename A>
216 static typename A::value_type::second_type getValueForCount(
const A& array, std::size_t num_rot_bonds);
218 unsigned int samplingMode;
219 bool sampleHetAtomHs;
220 bool sampleTolRanges;
222 unsigned int nitrogenEnumMode;
226 STDoublePairArray eWindowRanges;
227 std::size_t maxPoolSize;
228 long maxRotorBondCount;
230 unsigned int forceFieldTypeSys;
231 unsigned int forceFieldTypeStoch;
233 double dielectricConst;
235 std::size_t maxNumOutputConfs;
236 STPairArray maxNumOutputConfRanges;
238 STDoublePairArray minRMSDRanges;
239 std::size_t maxNumRefIters;
241 std::size_t maxNumSampledConfs;
242 std::size_t convCheckCycleSize;
243 std::size_t mcRotorBondCountThresh;
249 #endif // CDPL_CONFGEN_CONFORMERGENERATORSETTINGS_HPP
Definition of the preprocessor macro CDPL_CONFGEN_API.
Array< STPair > STPairArray
An array of pairs of unsigned integers of type std::size_t.
Definition: Array.hpp:582
#define CDPL_CONFGEN_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
The namespace of the Chemical Data Processing Library.
std::pair< std::size_t, std::size_t > STPair
A pair of unsigned integers of type std::size_t.
Definition: Array.hpp:577
const unsigned int A
A generic type that covers any element except hydrogen.
Definition: AtomType.hpp:617