| 1 |
/* |
| 2 |
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
| 3 |
* |
| 4 |
* The University of Notre Dame grants you ("Licensee") a |
| 5 |
* non-exclusive, royalty free, license to use, modify and |
| 6 |
* redistribute this software in source and binary code form, provided |
| 7 |
* that the following conditions are met: |
| 8 |
* |
| 9 |
* 1. Acknowledgement of the program authors must be made in any |
| 10 |
* publication of scientific results based in part on use of the |
| 11 |
* program. An acceptable form of acknowledgement is citation of |
| 12 |
* the article in which the program was described (Matthew |
| 13 |
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
* Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
* |
| 18 |
* 2. Redistributions of source code must retain the above copyright |
| 19 |
* notice, this list of conditions and the following disclaimer. |
| 20 |
* |
| 21 |
* 3. Redistributions in binary form must reproduce the above copyright |
| 22 |
* notice, this list of conditions and the following disclaimer in the |
| 23 |
* documentation and/or other materials provided with the |
| 24 |
* distribution. |
| 25 |
* |
| 26 |
* This software is provided "AS IS," without a warranty of any |
| 27 |
* kind. All express or implied conditions, representations and |
| 28 |
* warranties, including any implied warranty of merchantability, |
| 29 |
* fitness for a particular purpose or non-infringement, are hereby |
| 30 |
* excluded. The University of Notre Dame and its licensors shall not |
| 31 |
* be liable for any damages suffered by licensee as a result of |
| 32 |
* using, modifying or distributing the software or its |
| 33 |
* derivatives. In no event will the University of Notre Dame or its |
| 34 |
* licensors be liable for any lost revenue, profit or data, or for |
| 35 |
* direct, indirect, special, consequential, incidental or punitive |
| 36 |
* damages, however caused and regardless of the theory of liability, |
| 37 |
* arising out of the use of or inability to use software, even if the |
| 38 |
* University of Notre Dame has been advised of the possibility of |
| 39 |
* such damages. |
| 40 |
*/ |
| 41 |
|
| 42 |
#ifndef IO_FORCEFIELDOPTIONS_HPP |
| 43 |
#define IO_FORCEFIELDOPTIONS_HPP |
| 44 |
#include "utils/simError.h" |
| 45 |
#include "utils/ParameterManager.hpp" |
| 46 |
#include "utils/StringUtils.hpp" |
| 47 |
#include "io/ParamConstraint.hpp" |
| 48 |
#define __C |
| 49 |
#include "UseTheForce/fForceOptions.h" |
| 50 |
|
| 51 |
namespace oopse { |
| 52 |
|
| 53 |
class ForceFieldOptions { |
| 54 |
DeclareParameter(Name, std::string); |
| 55 |
DeclareParameter(vdWtype, std::string); |
| 56 |
DeclareParameter(DistanceMixingRule, std::string); |
| 57 |
DeclareParameter(DistanceType, std::string); |
| 58 |
DeclareParameter(EnergyMixingRule, std::string); |
| 59 |
DeclareParameter(CutoffPolicy, std::string); |
| 60 |
DeclareParameter(EnergyUnitScaling, double); |
| 61 |
DeclareParameter(DistanceUnitScaling, double); |
| 62 |
DeclareParameter(AngleUnitScaling, double); |
| 63 |
DeclareParameter(TorsionAngleConvention, std::string); |
| 64 |
DeclareParameter(vdw14scale, double); |
| 65 |
DeclareParameter(electrostatic14scale, double); |
| 66 |
DeclareParameter(dielectric, double); |
| 67 |
|
| 68 |
public: |
| 69 |
ForceFieldOptions(); |
| 70 |
ForceFieldOptions(const ForceFieldOptions&); |
| 71 |
ForceFieldOptions& operator = (const ForceFieldOptions&); |
| 72 |
|
| 73 |
void validateOptions() { |
| 74 |
CheckParameter(vdWtype, isEqualIgnoreCase(std::string("Lennard-Jones"))); |
| 75 |
CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric"))); |
| 76 |
CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin"))); |
| 77 |
CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric"))); |
| 78 |
CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) || isEqualIgnoreCase(std::string("0 is trans"))); |
| 79 |
CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL"))); |
| 80 |
} |
| 81 |
|
| 82 |
bool setData(const std::string& keyword, const std::string& value) { |
| 83 |
bool result; |
| 84 |
ParamMap::iterator i =parameters_.find(keyword); |
| 85 |
if (i != parameters_.end()) { |
| 86 |
if(isType<int>(value)){ |
| 87 |
int ival = lexi_cast<int>(value); |
| 88 |
result = i->second->setData(ival); |
| 89 |
} |
| 90 |
else if (isType<double>(value)){ |
| 91 |
double dval = lexi_cast<double>(value); |
| 92 |
result = i->second->setData(dval); |
| 93 |
} else{ |
| 94 |
result = i->second->setData(value); |
| 95 |
} |
| 96 |
} else { |
| 97 |
sprintf(painCave.errMsg, "%s is an unrecognized keyword\n", keyword.c_str() ); |
| 98 |
painCave.isFatal = 0; |
| 99 |
simError(); |
| 100 |
} |
| 101 |
|
| 102 |
return result; |
| 103 |
} |
| 104 |
|
| 105 |
void makeFortranOptions(ForceOptions & fortranForceOptions); |
| 106 |
private: |
| 107 |
typedef std::map<std::string, ParameterBase*> ParamMap; |
| 108 |
ParamMap parameters_; |
| 109 |
}; |
| 110 |
|
| 111 |
} |
| 112 |
#endif |
