10 #ifndef _RD_GASTEIGERPARAMS_H 11 #define _RD_GASTEIGERPARAMS_H 47 bool throwOnFailure =
false)
const {
48 std::pair<std::string, std::string> query(elem, mode);
49 std::map<std::pair<std::string, std::string>,
DOUBLE_VECT>::const_iterator
51 iter = d_paramMap.find(query);
52 if (iter != d_paramMap.end()) {
57 "ERROR: No Gasteiger Partial Charge parameters for Element: ";
64 d_paramMap.find(std::make_pair(std::string(
"X"), std::string(
"*")));
65 if (iter != d_paramMap.end()) {
69 "ERROR: Default Gasteiger Partial Charge parameters are missing";
79 std::map<std::pair<std::string, std::string>,
DOUBLE_VECT> d_paramMap;
static const GasteigerParams * getParams(const std::string ¶mData="")
std::vector< double > DOUBLE_VECT
std::string additionalParamData
GasteigerParams(std::string paramData="")
DOUBLE_VECT getParams(std::string elem, std::string mode, bool throwOnFailure=false) const
Class to allow us to throw a ValueError from C++ and have it make it back to Python.