Simpatico  v1.10
StructureFactorPGrid.h
1 #ifndef MCMD_STRUCTURE_FACTOR_P_GRID_H
2 #define MCMD_STRUCTURE_FACTOR_P_GRID_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 "StructureFactorP.h"
12 #include <util/crystal/LatticeSystem.h>
13 
14 namespace McMd
15 {
16 
17  using namespace Util;
18 
62  {
63 
64  public:
65 
72 
86  virtual void readParameters(std::istream& in);
87 
93  virtual void loadParameters(Serializable::IArchive& ar);
94 
100  virtual void save(Serializable::OArchive& ar);
101 
108  template <class Archive>
109  void serialize(Archive& ar, const unsigned int version);
110 
114  virtual void setup();
115 
119  virtual void output();
120 
121  private:
122 
124  DArray<int> starIds_;
125 
127  DArray<int> starSizes_;
128 
130  int hMax_;
131 
133  int nStar_;
134 
136  LatticeSystem lattice_;
137 
139  bool isInitialized_;
140 
141  void makeStars();
142 
143  };
144 
145  /*
146  * Serialize to/from an archive.
147  */
148  template <class Archive>
149  void StructureFactorPGrid::serialize(Archive& ar, const unsigned int version)
150  {
151  StructureFactorP::serialize(ar, version);
152  ar & hMax_;
153  ar & lattice_;
154  //ar & nStar_;
155  //ar & starIds_;
156  //ar & starSizes_;
157  }
158 
159 }
160 #endif
StructureFactorP evaluates partial structure factors in Fourier space.
A set of interacting Molecules enclosed by a Boundary.
Definition: System.h:115
void serialize(Archive &ar, PairSelector &selector, const unsigned int version)
Serialize a PairSelector.
Definition: PairSelector.h:167
Saving / output archive for binary ostream.
StructureFactorPGrid evaluates structure factors in Fourier space.
Utility classes for scientific computation.
Definition: accumulators.mod:1
void serialize(Archive &ar, const unsigned int version)
Serialize to/from an archive.
Saving archive for binary istream.
LatticeSystem
Enumeration of the 7 possible Bravais lattice systems.
Definition: LatticeSystem.h:29
Single-processor Monte Carlo (MC) and molecular dynamics (MD).
void serialize(Archive &ar, const unsigned int version)
Serialize to/from an archive.