--- trunk/src/utils/ParameterManager.hpp 2008/09/11 19:40:59 1291 +++ branches/development/src/utils/ParameterManager.hpp 2012/03/26 15:27:16 1700 @@ -6,19 +6,10 @@ * redistribute this software in source and binary code form, provided * that the following conditions are met: * - * 1. Acknowledgement of the program authors must be made in any - * publication of scientific results based in part on use of the - * program. An acceptable form of acknowledgement is citation of - * the article in which the program was described (Matthew - * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher - * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented - * Parallel Simulation Engine for Molecular Dynamics," - * J. Comput. Chem. 26, pp. 252-271 (2005)) - * - * 2. Redistributions of source code must retain the above copyright + * 1. Redistributions of source code must retain the above copyright * notice, this list of conditions and the following disclaimer. * - * 3. Redistributions in binary form must reproduce the above copyright + * 2. Redistributions in binary form must reproduce the above copyright * notice, this list of conditions and the following disclaimer in the * documentation and/or other materials provided with the * distribution. @@ -38,13 +29,20 @@ * University of Notre Dame has been advised of the possibility of * such damages. * - * + * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your + * research, please cite the appropriate papers when you publish your + * work. Good starting points are: + * + * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). + * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * * ParameterManager.hpp - * OOPSE-2.0 * * Created by Charles F. Vardeman II on 11/16/05. * @author Charles F. Vardeman II - * @version $Id: ParameterManager.hpp,v 1.4 2008-09-11 19:40:59 gezelter Exp $ + * @version $Id$ * */ @@ -52,6 +50,7 @@ #define UTILS_PARAMETERMANAGER_HPP #include +#include #include #include @@ -64,6 +63,7 @@ #include "utils/StringTokenizer.hpp" #include "utils/CaseConversion.hpp" + template struct ParameterTraits; @@ -84,7 +84,7 @@ struct ParameterTraits{ template static bool convert(T, RepType&){return false;} template static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;} static bool convert(std::string v, RepType& r) { - oopse::toLower(v); + OpenMD::toLower(v); bool result = false; if (v == "true") { r = true; @@ -109,6 +109,17 @@ struct ParameterTraits{ static std::string getParamType() { return "int";} }; +//int +template<> +struct ParameterTraits{ + typedef unsigned long int RepType; + template static bool convert(T, RepType&){return false;} + template static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;} + static bool convert(RepType v, RepType& r) { r=v; return true;} + static bool convert(int v, RepType& r) {r = static_cast(v); return true;} + static std::string getParamType() { return "unsigned long int";} +}; + //RealType template<> struct ParameterTraits{ @@ -117,6 +128,7 @@ struct ParameterTraits{ template static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;} static bool convert(RepType v, RepType& r) {r=v; return true;} static bool convert(int v, RepType& r) {r = static_cast(v); return true;} + static bool convert(unsigned long int v, RepType& r) {r = static_cast(v); return true;} static std::string getParamType() { return "RealType";} }; @@ -128,7 +140,7 @@ struct ParameterTraits >{ template static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;} static bool convert(RepType v, RepType& r) {r=v; return true;} static bool convert(std::string v, RepType& r) { - oopse::StringTokenizer tokenizer(v," ;,\t\n\r"); + OpenMD::StringTokenizer tokenizer(v," ;,\t\n\r"); if (tokenizer.countTokens() == 2) { int atom1 = tokenizer.nextTokenAsInt(); int atom2 = tokenizer.nextTokenAsInt(); @@ -138,13 +150,41 @@ struct ParameterTraits >{ sprintf(painCave.errMsg, "ParameterManager Error: " "Not enough tokens to make pair!\n"); - painCave.severity = OOPSE_ERROR; + painCave.severity = OPENMD_ERROR; painCave.isFatal = 1; simError(); } return false; } static std::string getParamType() { return "std::pair";} +}; + +//OpenMD's internal Vector3d +template<> +struct ParameterTraits{ + typedef OpenMD::Vector3d RepType; + template static bool convert(T, RepType&){return false;} + template static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;} + static bool convert(RepType v, RepType& r) {r=v; return true;} + static bool convert(std::string v, RepType& r) { + OpenMD::StringTokenizer tokenizer(v," ();,\t\n\r"); + if (tokenizer.countTokens() == 3) { + RealType v1 = tokenizer.nextTokenAsDouble(); + RealType v2 = tokenizer.nextTokenAsDouble(); + RealType v3 = tokenizer.nextTokenAsDouble(); + r = OpenMD::Vector3d(v1, v2, v3); + return true; + } else { + sprintf(painCave.errMsg, + "ParameterManager Error: " + "Incorrect number of tokens to make a Vector3!\n"); + painCave.severity = OPENMD_ERROR; + painCave.isFatal = 1; + simError(); + } + return false; + } + static std::string getParamType() { return "OpenMD::Vector3d";} }; @@ -161,11 +201,13 @@ class ParameterBase { (public) bool empty() {return empty_;} virtual bool setData(std::string) = 0; virtual bool setData(int) = 0; + virtual bool setData(unsigned long int) = 0; virtual bool setData(RealType) = 0; virtual bool setData(std::pair) = 0; + virtual bool setData(OpenMD::Vector3d) = 0; virtual std::string getParamType() = 0; protected: - std::string keyword_; + std::string keyword_; bool optional_; bool defaultValue_; bool empty_; @@ -181,9 +223,14 @@ class Parameter : public ParameterBase{ (public) virtual bool setData(std::string sval) { return internalSetData(sval); } + virtual bool setData(int ival) { return internalSetData(ival); } + + virtual bool setData(unsigned long int lival) { + return internalSetData(lival); + } virtual bool setData(RealType dval) { return internalSetData(dval); @@ -192,6 +239,9 @@ class Parameter : public ParameterBase{ (public) virtual bool setData(std::pair pval) { return internalSetData >(pval); } + virtual bool setData(OpenMD::Vector3d pval) { + return internalSetData(pval); + } virtual std::string getParamType() { return ParameterTraits::getParamType();} private: @@ -217,8 +267,16 @@ TYPE get##NAME() { return NAME.getData();} bool have##NAME() { return !NAME.empty();} \ TYPE get##NAME() { return NAME.getData();} +#define DeclareAlterableParameter(NAME, TYPE) \ +private: \ +Parameter NAME; \ +public: \ +bool have##NAME() { return !NAME.empty();} \ +TYPE get##NAME() { return NAME.getData();} \ +bool set##NAME(TYPE s) { return NAME.setData(s);} \ + #define DefineParameter(NAME,KEYWORD) \ NAME.setKeyword(KEYWORD); \ parameters_.insert(std::map::value_type(std::string(KEYWORD), static_cast(&NAME))); @@ -232,7 +290,7 @@ parameters_.insert(std::map::value_type(std::string(KEYWORD), static_cast(&NAME))); #define CheckParameter(NAME, CONSTRAINT) \ -if (!NAME.empty()) { if (!(CONSTRAINT)(NAME.getData())) { sprintf(painCave.errMsg,"Error in checking %s : should be %s\n",NAME.getKeyword().c_str(),(CONSTRAINT).getConstraintDescription().c_str()); painCave.isFatal = 1; painCave.severity = OOPSE_ERROR; simError();} } +if (!NAME.empty()) { if (!(CONSTRAINT)(NAME.getData())) { sprintf(painCave.errMsg,"Error in checking %s : should be %s\n",NAME.getKeyword().c_str(),(CONSTRAINT).getConstraintDescription().c_str()); painCave.isFatal = 1; painCave.severity = OPENMD_ERROR; simError();} }