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//
// Copyright (C) 2003-2006 Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#ifndef _RD_GASTEIGERPARAMS_H
#define _RD_GASTEIGERPARAMS_H
#include <RDGeneral/types.h>
#include <string>
#include <map>
namespace RDKit {
extern std::string paramData;
// this is a constant used during the iteration procedure for the hydrogen atoms
// for the remaining atoms it is computed on the fly
const double IONXH = 20.02;
const double DAMP_SCALE = 0.5;
const double DAMP = 0.5;
class GasteigerParams {
/* \brief Container for all the partial charge paramters
*
* It is filled by the paramData string defined in GasteigerParams.cpp
* The main data member is a STL map that take a pair<std::string, std::string>
* of element name and mode (hybridization or bonding mode) and return a vector
* of three parameters, used int eh ierative partial charges euqlization procedure
*/
public:
static const GasteigerParams *getParams(const std::string ¶mData="");
~GasteigerParams() {
d_paramMap.clear();
}
DOUBLE_VECT getParams(std::string elem, std::string mode,bool throwOnFailure=false) const {
std::pair<std::string, std::string> query(elem, mode);
std::map<std::pair<std::string, std::string>, DOUBLE_VECT>::const_iterator iter;
iter=d_paramMap.find(query);
if (iter != d_paramMap.end()) {
return iter->second;
}
else {
if(throwOnFailure){
std::string message = "ERROR: No Gasteiger Partial Charge parameters for Element: ";
message += elem;
message += " Mode: ";
message += mode;
throw message.c_str();
} else {
iter=d_paramMap.find(std::make_pair<std::string,std::string>("X","*"));
if (iter != d_paramMap.end()) {
return iter->second;
} else {
std::string message = "ERROR: Default Gasteiger Partial Charge parameters are missing";
throw message.c_str();
}
}
}
}
GasteigerParams(std::string paramData="");
private:
std::map<std::pair<std::string, std::string>, DOUBLE_VECT> d_paramMap;
static class GasteigerParams *ds_instance;
};
};
#endif
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