| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
|
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#ifndef IO_FORCEFIELDOPTIONS_HPP |
| 44 |
|
#define IO_FORCEFIELDOPTIONS_HPP |
| 45 |
|
#include "utils/simError.h" |
| 46 |
+ |
#include "types/DataHolder.hpp" |
| 47 |
|
#include "utils/ParameterManager.hpp" |
| 48 |
|
#include "utils/StringUtils.hpp" |
| 49 |
|
#include "io/ParamConstraint.hpp" |
| 48 |
– |
#define __OPENMD_C |
| 49 |
– |
#include "UseTheForce/fForceOptions.h" |
| 50 |
|
|
| 51 |
|
namespace OpenMD { |
| 52 |
|
|
| 53 |
< |
class ForceFieldOptions { |
| 53 |
> |
class ForceFieldOptions : public DataHolder { |
| 54 |
|
DeclareParameter(Name, std::string); |
| 55 |
|
DeclareParameter(vdWtype, std::string); |
| 56 |
|
DeclareParameter(DistanceMixingRule, std::string); |
| 101 |
|
} else{ |
| 102 |
|
result = i->second->setData(value); |
| 103 |
|
} |
| 104 |
+ |
|
| 105 |
+ |
if (!result) { |
| 106 |
+ |
sprintf(painCave.errMsg, |
| 107 |
+ |
"Unrecognized data type for keyword: %s = %s\n", |
| 108 |
+ |
keyword.c_str(), value.c_str() ); |
| 109 |
+ |
painCave.isFatal = 1; |
| 110 |
+ |
simError(); |
| 111 |
+ |
} |
| 112 |
|
} else { |
| 113 |
|
sprintf(painCave.errMsg, "%s is an unrecognized keyword\n", keyword.c_str() ); |
| 114 |
|
painCave.isFatal = 0; |
| 118 |
|
return result; |
| 119 |
|
} |
| 120 |
|
|
| 113 |
– |
void makeFortranOptions(ForceOptions & fortranForceOptions); |
| 121 |
|
private: |
| 122 |
|
typedef std::map<std::string, ParameterBase*> ParamMap; |
| 123 |
|
ParamMap parameters_; |
