Line data Source code
1 : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
2 : Copyright (c) 2014-2019 The plumed team
3 : (see the PEOPLE file at the root of the distribution for a list of names)
4 :
5 : See http://www.plumed.org for more information.
6 :
7 : This file is part of plumed, version 2.
8 :
9 : plumed is free software: you can redistribute it and/or modify
10 : it under the terms of the GNU Lesser General Public License as published by
11 : the Free Software Foundation, either version 3 of the License, or
12 : (at your option) any later version.
13 :
14 : plumed is distributed in the hope that it will be useful,
15 : but WITHOUT ANY WARRANTY; without even the implied warranty of
16 : MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 : GNU Lesser General Public License for more details.
18 :
19 : You should have received a copy of the GNU Lesser General Public License
20 : along with plumed. If not, see <http://www.gnu.org/licenses/>.
21 : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
22 : #ifndef __PLUMED_crystallization_Gradient_h
23 : #define __PLUMED_crystallization_Gradient_h
24 :
25 : #include "multicolvar/VolumeGradientBase.h"
26 :
27 : namespace PLMD {
28 : namespace crystallization {
29 :
30 6 : class Gradient : public multicolvar::VolumeGradientBase {
31 : friend class GradientVessel;
32 : private:
33 : /// The value of sigma
34 : double sigma;
35 : /// Number of quantities in use in this colvar
36 : unsigned vend, nquantities;
37 : /// Number of bins in each direction
38 : std::vector<unsigned> nbins;
39 : /// The type of kernel for the histogram
40 : std::string kerneltype;
41 : public:
42 : static void registerKeywords( Keywords& keys );
43 : explicit Gradient(const ActionOptions&);
44 : /// Get the number of quantities that are calculated each time
45 : virtual unsigned getNumberOfQuantities() const ;
46 : /// Check on pbc - is it orthorhombic
47 : void setupRegions();
48 : /// Calculate whats in the volume
49 : void calculateAllVolumes( const unsigned& curr, MultiValue& outvals ) const ;
50 : };
51 :
52 : inline
53 12064 : unsigned Gradient::getNumberOfQuantities() const {
54 12064 : return nquantities;
55 : }
56 :
57 : }
58 : }
59 : #endif
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