10 #ifndef _RD_GASTEIGERPARAMS_H 11 #define _RD_GASTEIGERPARAMS_H 47 std::pair<std::string, std::string> query(elem, mode);
48 std::map<std::pair<std::string, std::string>,
DOUBLE_VECT>::const_iterator iter;
49 iter=d_paramMap.find(query);
50 if (iter != d_paramMap.end()) {
55 std::string message =
"ERROR: No Gasteiger Partial Charge parameters for Element: ";
61 iter=d_paramMap.find(std::make_pair(std::string(
"X"),std::string(
"*")));
62 if (iter != d_paramMap.end()) {
65 std::string message =
"ERROR: Default Gasteiger Partial Charge parameters are missing";
74 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
Includes a bunch of functionality for handling Atom and Bond queries.
GasteigerParams(std::string paramData="")
Class to allow us to throw a ValueError from C++ and have it make it back to Python.
DOUBLE_VECT getParams(std::string elem, std::string mode, bool throwOnFailure=false) const