Simpatico  v1.10
SimulationAccess.h
1 #ifndef DDMD_SIMULATION_ACCESS_H
2 #define DDMD_SIMULATION_ACCESS_H
3 
4 /*
5 * Simpatico - Simulation Package for Polymeric and Molecular Liquids
6 *
7 * Copyright 2010 - 2017, The Regents of the University of Minnesota
8 * Distributed under the terms of the GNU General Public License.
9 */
10 
11 #include <ddMd/chemistry/AtomType.h> // member template parametr
12 #include <ddMd/chemistry/MaskPolicy.h> // enumeration
13 #include <simp/boundary/Boundary.h> // typedef
14 #include <util/containers/RArray.h> // member template
15 
16 namespace Util {
17  class FileMaster;
18  class Random;
19 }
20 
21 namespace Simp {
22  class EnergyEnsemble;
23  class BoundaryEnsemble;
24 }
25 
26 namespace DdMd
27 {
28 
29  class Simulation;
30  class AtomStorage;
31  template <int N> class GroupStorage;
32  class PairPotential;
33  #ifdef SIMP_BOND
34  class BondPotential;
35  #endif
36  #ifdef SIMP_ANGLE
37  class AnglePotential;
38  #endif
39  #ifdef SIMP_DIHEDRAL
40  class DihedralPotential;
41  #endif
42  #ifdef SIMP_EXTERNAL
43  class ExternalPotential;
44  #endif
45  class Domain;
46  class Exchanger;
47  class AtomType;
48 
49  using namespace Util;
50  using namespace Simp;
51 
66  class SimulationAccess
67  {
68 
69  public:
70 
76  SimulationAccess(Simulation& simulation);
77 
81  ~SimulationAccess();
82 
84 
86 
88  Simulation& simulation();
89 
91  Boundary& boundary();
92 
94  AtomStorage& atomStorage();
95 
96  #ifdef SIMP_BOND
97  GroupStorage<2>& bondStorage();
99  #endif
100 
101  #ifdef SIMP_ANGLE
102  GroupStorage<3>& angleStorage();
104  #endif
105 
106  #ifdef SIMP_DIHEDRAL
107  GroupStorage<4>& dihedralStorage();
109  #endif
110 
112  PairPotential& pairPotential();
113 
114  #ifdef SIMP_BOND
115  BondPotential& bondPotential();
117  #endif
118 
119  #ifdef SIMP_ANGLE
120  AnglePotential& anglePotential();
122  #endif
123 
124  #ifdef SIMP_DIHEDRAL
125  DihedralPotential& dihedralPotential();
127  #endif
128 
129  #ifdef SIMP_EXTERNAL
130  ExternalPotential& externalPotential();
132  #endif
133 
135  EnergyEnsemble& energyEnsemble();
136 
138  BoundaryEnsemble& boundaryEnsemble();
139 
141  Random& random();
142 
144  Domain& domain();
145 
147  Exchanger& exchanger();
148 
150  FileMaster& fileMaster();
151 
153  int nAtomType();
154 
155  #ifdef SIMP_BOND
156  int nBondType();
158  #endif
159 
160  #ifdef SIMP_ANGLE
161  int nAngleType();
163  #endif
164 
165  #ifdef SIMP_DIHEDRAL
166  int nDihedralType();
168  #endif
169 
170  #ifdef SIMP_EXTERNAL
171  bool hasExternal();
173  #endif
174 
176  AtomType& atomType(int i);
177 
179  MaskPolicy maskedPairPolicy() const;
180 
182  bool reverseUpdateFlag() const;
183 
185 
186  private:
187 
189  RArray<AtomType> atomTypes_;
190 
192  Simulation* simulationPtr_;
193 
195  Boundary* boundaryPtr_;
196 
198  AtomStorage* atomStoragePtr_;
199 
200  #ifdef SIMP_BOND
201  GroupStorage<2>* bondStoragePtr_;
203  #endif
204 
205  #ifdef SIMP_ANGLE
206  GroupStorage<3>* angleStoragePtr_;
208  #endif
209 
210  #ifdef SIMP_DIHEDRAL
211  GroupStorage<4>* dihedralStoragePtr_;
213  #endif
214 
216  PairPotential* pairPotentialPtr_;
217 
218  #ifdef SIMP_BOND
219  BondPotential* bondPotentialPtr_;
221  #endif
222 
223  #ifdef SIMP_ANGLE
224  AnglePotential* anglePotentialPtr_;
226  #endif
227 
228  #ifdef SIMP_DIHEDRAL
229  DihedralPotential* dihedralPotentialPtr_;
231  #endif
232 
233  #ifdef SIMP_EXTERNAL
234  ExternalPotential* externalPotentialPtr_;
236  #endif
237 
239  EnergyEnsemble* energyEnsemblePtr_;
240 
242  BoundaryEnsemble* boundaryEnsemblePtr_;
243 
245  Random* randomPtr_;
246 
248  Domain* domainPtr_;
249 
251  Exchanger* exchangerPtr_;
252 
254  FileMaster* fileMasterPtr_;
255 
257  int nAtomType_;
258 
259  #ifdef SIMP_BOND
260  int nBondType_;
262  #endif
263 
264  #ifdef SIMP_ANGLE
265  int nAngleType_;
267  #endif
268 
269  #ifdef SIMP_DIHEDRAL
270  int nDihedralType_;
272  #endif
273 
274  #ifdef SIMP_EXTERNAL
275  bool hasExternal_;
277  #endif
278 
287  MaskPolicy maskedPairPolicy_;
288 
292  bool reverseUpdateFlag_;
293 
294  };
295 
296  // Inline method definitions
297 
298  inline Simulation& SimulationAccess::simulation()
299  { return *simulationPtr_; }
300 
301  inline Boundary& SimulationAccess::boundary()
302  { return *boundaryPtr_; }
303 
304  inline AtomStorage& SimulationAccess::atomStorage()
305  { return *atomStoragePtr_; }
306 
307  #ifdef SIMP_BOND
308  inline GroupStorage<2>& SimulationAccess::bondStorage()
309  {
310  assert(bondStoragePtr_);
311  return *bondStoragePtr_;
312  }
313  #endif
314 
315  #ifdef SIMP_ANGLE
316  inline GroupStorage<3>& SimulationAccess::angleStorage()
317  {
318  assert(angleStoragePtr_);
319  return *angleStoragePtr_;
320  }
321  #endif
322 
323  #ifdef SIMP_DIHEDRAL
324  inline GroupStorage<4>& SimulationAccess::dihedralStorage()
325  {
326  assert(dihedralStoragePtr_);
327  return *dihedralStoragePtr_;
328  }
329  #endif
330 
331  inline PairPotential& SimulationAccess::pairPotential()
332  {
333  assert(pairPotentialPtr_);
334  return *pairPotentialPtr_;
335  }
336 
337  #ifdef SIMP_BOND
338  inline BondPotential& SimulationAccess::bondPotential()
339  {
340  assert(bondPotentialPtr_);
341  return *bondPotentialPtr_;
342  }
343  #endif
344 
345  #ifdef SIMP_ANGLE
346  inline AnglePotential& SimulationAccess::anglePotential()
347  {
348  assert(anglePotentialPtr_);
349  return *anglePotentialPtr_;
350  }
351  #endif
352 
353  #ifdef SIMP_DIHEDRAL
354  inline DihedralPotential& SimulationAccess::dihedralPotential()
355  {
356  assert(dihedralPotentialPtr_);
357  return *dihedralPotentialPtr_;
358  }
359  #endif
360 
361  #ifdef SIMP_EXTERNAL
362  inline ExternalPotential& SimulationAccess::externalPotential()
363  {
364  assert(externalPotentialPtr_);
365  return *externalPotentialPtr_;
366  }
367  #endif
368 
369  inline EnergyEnsemble& SimulationAccess::energyEnsemble()
370  { return *energyEnsemblePtr_; }
371 
372  inline BoundaryEnsemble& SimulationAccess::boundaryEnsemble()
373  { return *boundaryEnsemblePtr_; }
374 
375  inline Random& SimulationAccess::random()
376  { return *randomPtr_; }
377 
378  inline Domain& SimulationAccess::domain()
379  { return *domainPtr_; }
380 
381  inline Exchanger& SimulationAccess::exchanger()
382  { return *exchangerPtr_; }
383 
384  inline FileMaster& SimulationAccess::fileMaster()
385  { return *fileMasterPtr_; }
386 
387  inline int SimulationAccess::nAtomType()
388  { return nAtomType_; }
389 
390  #ifdef SIMP_BOND
391  inline int SimulationAccess::nBondType()
392  { return nBondType_; }
393  #endif
394 
395  #ifdef SIMP_ANGLE
396  inline int SimulationAccess::nAngleType()
397  { return nAngleType_; }
398  #endif
399 
400  #ifdef SIMP_DIHEDRAL
401  inline int SimulationAccess::nDihedralType()
402  { return nDihedralType_; }
403  #endif
404 
405  #ifdef SIMP_EXTERNAL
406  inline bool SimulationAccess::hasExternal()
407  { return hasExternal_; }
408  #endif
409 
410  inline AtomType& SimulationAccess::atomType(int i)
411  { return atomTypes_[i]; }
412 
413  inline MaskPolicy SimulationAccess::maskedPairPolicy() const
414  { return maskedPairPolicy_; }
415 
416  inline bool SimulationAccess::reverseUpdateFlag() const
417  { return reverseUpdateFlag_; }
418 
419 }
420 #endif
DdMd::SimulationAccess
Provides access to members of Simulation object.
Definition: SimulationAccess.h:66
DdMd::AnglePotential
Abstract base class for computation of angle force and energies.
Definition: ddMd/potentials/angle/AnglePotential.h:30
Simp::OrthorhombicBoundary
An orthorhombic periodic unit cell.
Definition: OrthorhombicBoundary.h:38
DdMd::ExternalPotential
Calculates external forces and energies for a parent Simulation.
Definition: ddMd/potentials/external/ExternalPotential.h:31
Simp::BoundaryEnsemble
Statistical ensemble for changes in the periodic unit cell size.
Definition: BoundaryEnsemble.h:28
DdMd::BondPotential
Abstract base class for computing bond forces and energies.
Definition: ddMd/potentials/bond/BondPotential.h:30
DdMd
Parallel domain decomposition (DD) MD simulation.
Definition: ddMd/analyzers/Analyzer.cpp:12
Simp
Classes used by all simpatico molecular simulations.
Definition: LocalLamellarOrderingExternal.cpp:12
DdMd::Simulation
Main object for a domain-decomposition MD simulation.
Definition: ddMd/simulation/Simulation.h:84
Simp::EnergyEnsemble
A statistical ensemble for energy.
Definition: EnergyEnsemble.h:29
Util
Utility classes for scientific computation.
Definition: accumulators.mod:1
DdMd::MaskPolicy
MaskPolicy
Enumeration of policies for suppressing ("masking") some pair interactions.
Definition: ddMd/chemistry/MaskPolicy.h:29
DdMd::DihedralPotential
Abstract base class for computing dihedral forces and energies.
Definition: ddMd/potentials/dihedral/DihedralPotential.h:30
DdMd::AtomStorage
A container for all the atoms and ghost atoms on this processor.
Definition: ddMd/storage/AtomStorage.h:44
DdMd::Domain
Decomposition of the system into domains associated with processors.
Definition: Domain.h:31
Util::FileMaster
A FileMaster manages input and output files for a simulation.
Definition: FileMaster.h:142
DdMd::Exchanger
Class for exchanging Atoms, Ghosts and Groups between processors.
Definition: Exchanger.h:35
Util::RArray
An Array that acts as a reference to another Array or C array.
Definition: RArray.h:46
Util::Random
Random number generator.
Definition: Random.h:46
DdMd::AtomType
Descriptor for a type of Atom.
Definition: ddMd/chemistry/AtomType.h:26
DdMd::PairPotential
Abstract base class for computing nonbonded pair forces and energies.
Definition: ddMd/potentials/pair/PairPotential.h:44
Generated on Wed Mar 7 2018 12:59:43 for Simpatico by   doxygen 1.8.11