OpenMD 3.0
Molecular Dynamics in the Open
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GofZ.hpp
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33 * work. Good starting points are:
34 *
35 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
38 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
39 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
40 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
41 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
42 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
43 */
44
45#ifndef APPLICATIONS_STATICPROPS_GOFZ_HPP
46#define APPLICATIONS_STATICPROPS_GOFZ_HPP
47
48#include "applications/staticProps/RadialDistrFunc.hpp"
49
50namespace OpenMD {
51
52 class GofZ : public RadialDistrFunc {
53 public:
54 GofZ(SimInfo* info, const std::string& filename, const std::string& sele1,
55 const std::string& sele2, RealType len, RealType maxz, int nrbins,
56 int axis = 2);
57
58 private:
59 virtual void preProcess();
60 virtual void initializeHistogram();
61 virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
62 virtual void processHistogram();
63 virtual void writeRdf();
64
65 RealType deltaZ_;
66 RealType rC_;
67
68 std::vector<int> histogram_;
69 std::vector<RealType> avgGofz_;
70 int axis_;
71 std::string axisLabel_;
72 };
73} // namespace OpenMD
74
75#endif
Radial Distribution Function.
One of the heavy-weight classes of OpenMD, SimInfo maintains objects and variables relating to the cu...
Definition SimInfo.hpp:93
"Don't move, or you're dead! Stand up! Captain, we've got them!"
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.