| 35 |
|
* |
| 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). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 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 |
|
/** |
| 44 |
|
* @file ForceManager.hpp |
| 45 |
|
* @author tlin |
| 46 |
|
* @date 11/09/2004 |
| 46 |
– |
* @time 10:36am |
| 47 |
|
* @version 1.0 |
| 48 |
|
*/ |
| 49 |
|
|
| 52 |
|
|
| 53 |
|
#include "brains/SimInfo.hpp" |
| 54 |
|
#include "primitives/Molecule.hpp" |
| 55 |
+ |
#include "nonbonded/Cutoffs.hpp" |
| 56 |
+ |
#include "nonbonded/SwitchingFunction.hpp" |
| 57 |
|
#include "nonbonded/InteractionManager.hpp" |
| 58 |
+ |
#include "perturbations/Perturbation.hpp" |
| 59 |
|
#include "parallel/ForceDecomposition.hpp" |
| 60 |
+ |
#include "brains/Thermo.hpp" |
| 61 |
|
|
| 62 |
|
#define PREPAIR_LOOP 0 |
| 63 |
|
#define PAIR_LOOP 1 |
| 66 |
|
namespace OpenMD { |
| 67 |
|
/** |
| 68 |
|
* @class ForceManager ForceManager.hpp "brains/ForceManager.hpp" |
| 69 |
< |
* ForceManager is responsible for calculating the short range |
| 70 |
< |
* interactions and long range interactions. |
| 69 |
> |
* ForceManager is responsible for calculating both the short range |
| 70 |
> |
* (bonded) interactions and long range (non-bonded) interactions. |
| 71 |
|
* |
| 72 |
< |
* @note the reason we delay some of the setup is that some |
| 73 |
< |
* applications (Dump2XYZ etc.) may not need force calculation, so |
| 74 |
< |
* why bother? |
| 72 |
> |
* @note the reason we delay some of the setup is that |
| 73 |
> |
* initialization must wait until after the force field has been |
| 74 |
> |
* parsed so that the atom types are known. |
| 75 |
|
*/ |
| 76 |
|
class ForceManager { |
| 77 |
|
|
| 78 |
|
public: |
| 75 |
– |
|
| 79 |
|
ForceManager(SimInfo * info); |
| 80 |
< |
virtual ~ForceManager() {} |
| 80 |
> |
virtual ~ForceManager(); |
| 81 |
|
virtual void calcForces(); |
| 82 |
< |
virtual void init() {}; |
| 82 |
> |
void initialize(); |
| 83 |
|
|
| 84 |
< |
protected: |
| 84 |
> |
protected: |
| 85 |
> |
bool initialized_; |
| 86 |
> |
bool doParticlePot_; |
| 87 |
> |
bool doElectricField_; |
| 88 |
> |
bool doHeatFlux_; |
| 89 |
> |
bool doLongRangeCorrections_; |
| 90 |
> |
bool usePeriodicBoundaryConditions_; |
| 91 |
|
|
| 92 |
+ |
virtual void setupCutoffs(); |
| 93 |
|
virtual void preCalculation(); |
| 94 |
|
virtual void shortRangeInteractions(); |
| 95 |
|
virtual void longRangeInteractions(); |
| 96 |
|
virtual void postCalculation(); |
| 87 |
– |
|
| 88 |
– |
SimInfo * info_; |
| 89 |
– |
map<Bend*, BendDataSet> bendDataSets; |
| 90 |
– |
map<Torsion*, TorsionDataSet> torsionDataSets; |
| 91 |
– |
map<Inversion*, InversionDataSet> inversionDataSets; |
| 92 |
– |
Mat3x3d tau; |
| 97 |
|
|
| 98 |
+ |
SimInfo* info_; |
| 99 |
+ |
ForceField* forceField_; |
| 100 |
|
InteractionManager* interactionMan_; |
| 101 |
|
ForceDecomposition* fDecomp_; |
| 102 |
< |
SwitchingFunction* swfun_; |
| 102 |
> |
SwitchingFunction* switcher_; |
| 103 |
> |
Thermo* thermo; |
| 104 |
> |
|
| 105 |
> |
SwitchingFunctionType sft_;/**< Type of switching function in use */ |
| 106 |
> |
RealType rCut_; /**< cutoff radius for non-bonded interactions */ |
| 107 |
> |
RealType rSwitch_; /**< inner radius of switching function */ |
| 108 |
> |
CutoffMethod cutoffMethod_;/**< Cutoff Method for most non-bonded interactions */ |
| 109 |
> |
CutoffPolicy cutoffPolicy_;/**< Cutoff Policy for non-bonded interactions */ |
| 110 |
> |
|
| 111 |
> |
set<AtomType*> atomTypes_; |
| 112 |
> |
vector<pair<AtomType*, AtomType*> > interactions_; |
| 113 |
> |
map<Bend*, BendDataSet> bendDataSets; |
| 114 |
> |
map<Torsion*, TorsionDataSet> torsionDataSets; |
| 115 |
> |
map<Inversion*, InversionDataSet> inversionDataSets; |
| 116 |
|
vector<pair<int, int> > neighborList; |
| 117 |
< |
map< pair<int, int>, pair<RealType, RealType> > groupCutoffMap; |
| 117 |
> |
|
| 118 |
> |
vector<RealType> vdwScale_; |
| 119 |
> |
vector<RealType> electrostaticScale_; |
| 120 |
> |
|
| 121 |
> |
Mat3x3d stressTensor; |
| 122 |
> |
|
| 123 |
> |
vector<Perturbation*> perturbations_; |
| 124 |
|
}; |
| 100 |
– |
|
| 125 |
|
} |
| 126 |
|
#endif //BRAINS_FORCEMANAGER_HPP |
