| 13 |
|
#include "AbstractClasses.hpp" |
| 14 |
|
#include "MakeStamps.hpp" |
| 15 |
|
#include "SimState.hpp" |
| 16 |
+ |
#include "Restraints.hpp" |
| 17 |
|
|
| 18 |
|
#define __C |
| 19 |
|
#include "fSimulation.h" |
| 20 |
|
#include "fortranWrapDefines.hpp" |
| 21 |
|
#include "GenericData.hpp" |
| 22 |
+ |
|
| 23 |
+ |
|
| 24 |
|
//#include "Minimizer.hpp" |
| 25 |
|
//#include "OOPSEMinimizer.hpp" |
| 26 |
+ |
|
| 27 |
+ |
|
| 28 |
|
double roundMe( double x ); |
| 29 |
|
class OOPSEMinimizer; |
| 30 |
+ |
class ConstraintManager; |
| 31 |
|
class SimInfo{ |
| 32 |
|
|
| 33 |
|
public: |
| 97 |
|
int useReactionField; |
| 98 |
|
int useGB; |
| 99 |
|
int useEAM; |
| 100 |
< |
int useMolecularCutoffs; |
| 95 |
< |
|
| 100 |
> |
bool haveCutoffGroups; |
| 101 |
|
bool useInitXSstate; |
| 102 |
|
double orthoTolerance; |
| 103 |
|
|
| 122 |
|
BaseIntegrator *the_integrator; // the integrator of the simulation |
| 123 |
|
|
| 124 |
|
OOPSEMinimizer* the_minimizer; // the energy minimizer |
| 125 |
+ |
Restraints* restraint; |
| 126 |
|
bool has_minimizer; |
| 127 |
|
|
| 128 |
|
char finalName[300]; // the name of the eor file to be written |
| 129 |
|
char sampleName[300]; // the name of the dump file to be written |
| 130 |
|
char statusName[300]; // the name of the stat file to be written |
| 131 |
+ |
char rawPotName[300]; // the name of the raw file to be written |
| 132 |
|
|
| 133 |
|
int seed; //seed for random number generator |
| 134 |
|
|
| 135 |
+ |
int useSolidThermInt; // is solid-state thermodynamic integration being used |
| 136 |
+ |
int useLiquidThermInt; // is liquid thermodynamic integration being used |
| 137 |
+ |
double thermIntLambda; // lambda for TI |
| 138 |
+ |
double thermIntK; // power of lambda for TI |
| 139 |
+ |
double vRaw; // unperturbed potential for TI |
| 140 |
+ |
double vHarm; // harmonic potential for TI |
| 141 |
+ |
int i; // just an int |
| 142 |
|
|
| 143 |
|
vector<double> mfact; |
| 144 |
+ |
vector<int> FglobalGroupMembership; |
| 145 |
|
int ngroup; |
| 146 |
< |
vector<int> groupList; |
| 147 |
< |
vector<int> groupStart; |
| 146 |
> |
int* globalGroupMembership; |
| 147 |
> |
|
| 148 |
> |
ConstraintManager* consMan; //constraint manager holding the constraint pairs |
| 149 |
|
|
| 150 |
|
// refreshes the sim if things get changed (load balanceing, volume |
| 151 |
|
// adjustment, etc.) |
| 225 |
|
|
| 226 |
|
//Addtional Properties of SimInfo |
| 227 |
|
map<string, GenericData*> properties; |
| 228 |
+ |
void getFortranGroupArrays(SimInfo* info, |
| 229 |
+ |
vector<int>& FglobalGroupMembership, |
| 230 |
+ |
vector<double>& mfact); |
| 231 |
|
|
| 232 |
+ |
|
| 233 |
|
}; |
| 234 |
|
|
| 215 |
– |
void getFortranGroupArray(SimInfo* info, vector<double>& mfact, int& ngroup, |
| 216 |
– |
vector<int>& groupList, vector<int>& groupStart); |
| 235 |
|
|
| 236 |
|
#endif |
