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#include "Atom.hpp" |
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#include "Molecule.hpp" |
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#include "AbstractClasses.hpp" |
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#include "MakeStamps.hpp" |
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#ifdef IS_MPI |
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#include "mpiSimulation.hpp" |
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#endif |
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class SimInfo{ |
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public: |
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< |
|
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< |
SimInfo(){ |
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< |
excludes = NULL; |
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< |
n_constraints = 0; |
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> |
|
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> |
SimInfo(){ |
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> |
excludes = NULL; |
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> |
n_constraints = 0; |
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n_oriented = 0; |
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n_dipoles = 0; |
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longRange = NULL; |
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} |
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~SimInfo(){} |
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|
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< |
unsigned int n_atoms; // the number of atoms |
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> |
int n_atoms; // the number of atoms |
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Atom **atoms; // the array of atom objects |
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|
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unsigned int n_bonds; // number of bends |
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unsigned int n_dipoles; // number of dipoles |
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double rRF; // the reaction field cut off radius |
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double dielectric; // the dielectric of the medium for reaction field |
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< |
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> |
|
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unsigned int n_exclude; // the number of pairs excluded from LJ and VDW |
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ex_pair *excludes; // the pairs themselves |
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< |
|
| 46 |
> |
|
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int n_constraints; // the number of constraints on the system |
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|
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unsigned int n_SRI; // the number of short range interactions |
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< |
SRI **sr_interactions;// the array of short range force objects |
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> |
SRI **sr_interactions;// the array of short range force objects |
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LRI *longRange; // the long range force object |
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|
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double box_x, box_y, box_z; // the periodic boundry conditions |
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< |
|
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< |
double dt, run_time; // the time step and total time |
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> |
|
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> |
double dt, run_time; // the time step and total time |
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double sampleTime, statusTime; // the position and energy dump frequencies |
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double target_temp; // the target temperature of the system |
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double thermalTime; // the temp kick interval |
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< |
|
| 59 |
> |
|
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int n_mol; // n_molecules; |
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Molecule* molecules; // the array of molecules |
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+ |
|
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+ |
int nComponents; // the number of componentsin the system |
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+ |
int* componentsNmol; // the number of molecules of each component |
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+ |
MoleculeStamp** compStamps;// the stamps matching the components |
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+ |
LinkedMolStamp* headStamp; // list of stamps used in the simulation |
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+ |
|
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+ |
|
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Integrator *the_integrator; // the integrator of the simulation |
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char finalName[300]; // the name of the eor file to be written |
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char sampleName[300]; // the name of the dump file to be written |
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char statusName[300]; // the name of the stat file to be written |
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+ |
#ifdef IS_MPI |
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+ |
mpiSimulation* mpiSim; |
| 77 |
+ |
#endif |
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}; |
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– |
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+ |
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#endif |
