Line data Source code
1 : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
2 : Copyright (c) 2012-2018 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_core_FlexibleBin_h
23 : #define __PLUMED_core_FlexibleBin_h
24 :
25 : #include<vector>
26 :
27 : namespace PLMD {
28 :
29 : class ActionWithArguments;
30 :
31 21 : class FlexibleBin {
32 : private:
33 : const int type;
34 : // this contains all the infos about the CVs including periodicity
35 : ActionWithArguments *paction;
36 : double sigma;
37 : // variance is the matrix that really matters
38 : std::vector<double> variance;
39 : // this is only there
40 : std::vector<double> average;
41 : // minimum and maximum values
42 : std::vector<double> sigmamin;
43 : std::vector<double> sigmamax;
44 : std::vector<bool> limitmax;
45 : std::vector<bool> limitmin;
46 : public:
47 : /// a constructor that takes the pointer of the action that contains it
48 : FlexibleBin(int type,ActionWithArguments *paction, double const &d, std::vector<double> &sigmamin, std::vector<double> &sigmamax );
49 : /// update the average (always for diffusion) or calculate the geom covariance ( only when do_when_zero is zero)
50 : void update(bool nowAddAHill );
51 : std::vector<double> getMatrix() const;
52 : std::vector<double> getInverseMatrix() const;
53 : enum AdaptiveHillsType { none, diffusion, geometry };
54 : };
55 :
56 :
57 :
58 : }
59 : #endif
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