Line data Source code
1 : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
2 : Copyright (c) 2016-2021 The VES code team
3 : (see the PEOPLE-VES file at the root of this folder for a list of names)
4 :
5 : See http://www.ves-code.org for more information.
6 :
7 : This file is part of VES code module.
8 :
9 : The VES code module 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 : The VES code module 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 the VES code module. If not, see <http://www.gnu.org/licenses/>.
21 : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
22 : #ifndef __PLUMED_ves_CoeffsVector_h
23 : #define __PLUMED_ves_CoeffsVector_h
24 :
25 : #include "CoeffsBase.h"
26 :
27 : #include <vector>
28 : #include <string>
29 : #include <cmath>
30 : #include <memory>
31 :
32 :
33 : namespace PLMD {
34 :
35 : class Action;
36 : class Value;
37 : class IFile;
38 : class OFile;
39 : class Communicator;
40 :
41 : namespace ves {
42 :
43 : class BasisFunctions;
44 : class CoeffsMatrix;
45 :
46 :
47 : class CoeffsVector:
48 : public CoeffsBase
49 : {
50 : public:
51 : private:
52 : std::vector<double> data;
53 : //
54 : unsigned int averaging_counter;
55 : unsigned int averaging_exp_decay_;
56 : //
57 : Communicator& mycomm;
58 : //
59 : CoeffsVector& operator=(const CoeffsVector&);
60 : public:
61 : explicit CoeffsVector(
62 : const std::string&,
63 : const std::vector<std::string>&,
64 : const std::vector<unsigned int>&,
65 : Communicator&,
66 : const bool use_counter=false);
67 : //
68 : explicit CoeffsVector(
69 : const std::string&,
70 : const std::vector<Value*>&,
71 : std::vector<BasisFunctions*>&,
72 : Communicator&,
73 : const bool use_counter=false);
74 : //
75 : explicit CoeffsVector(
76 : const std::string&,
77 : std::vector<std::vector<Value*> >&,
78 : std::vector<std::vector<BasisFunctions*> >&,
79 : Communicator&,
80 : const bool use_counter=false,
81 : const std::string& multicoeffs_label="bias");
82 : //
83 : explicit CoeffsVector(
84 : const std::string&,
85 : CoeffsMatrix*,
86 : Communicator&);
87 : //
88 : ~CoeffsVector();
89 : //
90 : size_t getSize() const {return numberOfCoeffs();}
91 : // clear coeffs
92 : void clear();
93 : void setAllValuesToZero();
94 : //
95 : std::vector<double> getDataAsVector() const {return data;}
96 : //
97 : bool sameShape(CoeffsVector&) const;
98 : bool sameShape(CoeffsMatrix&) const;
99 : static bool sameShape(CoeffsVector&, CoeffsVector&);
100 : //
101 : void resizeCoeffs(const std::vector<unsigned int>&);
102 : void resizeCoeffs(std::vector<BasisFunctions*>&);
103 : //
104 : void sumCommMPI();
105 : void sumCommMPI(Communicator& cc);
106 : //
107 : void sumMultiSimCommMPI(Communicator&);
108 : // get value
109 : double getValue(const size_t) const;
110 : double getValue(const std::vector<unsigned int>&) const;
111 : double& operator[](const size_t index);
112 : const double& operator[](const size_t index) const;
113 : double& operator[](const std::vector<unsigned int>&);
114 : const double& operator[](const std::vector<unsigned int>&) const;
115 : double& operator()(const size_t index);
116 : const double& operator()(const size_t index) const;
117 : double& operator()(const std::vector<unsigned int>&);
118 : const double& operator()(const std::vector<unsigned int>&) const;
119 : // set value
120 : void setValue(const size_t, const double);
121 : void setValue(const std::vector<unsigned int>&, const double);
122 : // add to value
123 : void addToValue(const size_t, const double);
124 : void addToValue(const std::vector<unsigned int>&, const double);
125 : // scale all values
126 : void scaleAllValues(const double);
127 : void multiplyWithValues(const std::vector<double>&);
128 : CoeffsVector& operator*=(const double);
129 : friend CoeffsVector operator*(const double, const CoeffsVector&);
130 : friend CoeffsVector operator*(const CoeffsVector&, const double);
131 : CoeffsVector& operator*=(const std::vector<double>&);
132 : friend CoeffsVector operator*(const std::vector<double>&, const CoeffsVector&);
133 : friend CoeffsVector operator*(const CoeffsVector&, const std::vector<double>&);
134 : CoeffsVector& operator*=(const CoeffsVector&);
135 : CoeffsVector operator*(const CoeffsVector&) const;
136 : // set all values
137 : void setValues(const double);
138 : void setValues(const std::vector<double>&);
139 : void setValues(const CoeffsVector&);
140 : CoeffsVector& operator=(const double);
141 : CoeffsVector& operator=(const std::vector<double>&);
142 : // CoeffsVector& operator=(const CoeffsVector&);
143 : // add to all values
144 : CoeffsVector operator+() const;
145 : CoeffsVector operator-() const;
146 : void addToValues(const double);
147 : void addToValues(const std::vector<double>&);
148 : void addToValues(const CoeffsVector&);
149 : void subtractFromValues(const double);
150 : void subtractFromValues(const std::vector<double>&);
151 : void subtractFromValues(const CoeffsVector&);
152 : CoeffsVector& operator+=(const double);
153 : friend CoeffsVector operator+(const double, const CoeffsVector&);
154 : friend CoeffsVector operator+(const CoeffsVector&, const double);
155 : CoeffsVector& operator+=(const std::vector<double>&);
156 : friend CoeffsVector operator+(const std::vector<double>&, const CoeffsVector&);
157 : friend CoeffsVector operator+(const CoeffsVector&, const std::vector<double>&);
158 : CoeffsVector& operator-=(const double);
159 : friend CoeffsVector operator-(const double, const CoeffsVector&);
160 : friend CoeffsVector operator-(const CoeffsVector&, const double);
161 : CoeffsVector& operator-=(const std::vector<double>&);
162 : friend CoeffsVector operator-(const std::vector<double>&, const CoeffsVector&);
163 : friend CoeffsVector operator-(const CoeffsVector&, const std::vector<double>&);
164 : CoeffsVector& operator+=(const CoeffsVector&);
165 : CoeffsVector operator+(const CoeffsVector&) const;
166 : CoeffsVector& operator-=(const CoeffsVector&);
167 : CoeffsVector operator-(const CoeffsVector&) const;
168 : //
169 : void setValuesFromDifferentShape(const CoeffsVector&);
170 : //
171 : static void averageVectors(CoeffsVector&, CoeffsVector&);
172 : static void averageVectors(const std::vector<CoeffsVector*>&);
173 : //
174 : double getMinValue() const;
175 : double getMinValue(size_t&) const;
176 : double getMinAbsValue() const;
177 : double getMinAbsValue(size_t&) const;
178 : //
179 : double getMaxValue() const;
180 : double getMaxValue(size_t&) const;
181 : double getMaxAbsValue() const;
182 : double getMaxAbsValue(size_t&) const;
183 : //
184 : double getNorm() const;
185 : double getL1Norm() const;
186 : double getL2Norm() const;
187 : double getLpNorm(const double) const;
188 : double getRMS() const;
189 : //
190 : void normalizeCoeffs();
191 : // Random values
192 : void randomizeValuesGaussian(int);
193 : //
194 0 : void resetAveragingCounter() {averaging_counter=0;}
195 1 : void setupExponentiallyDecayingAveraging(const unsigned int averaging_exp_decay_in) {averaging_exp_decay_=averaging_exp_decay_in;}
196 : void turnOffExponentiallyDecayingAveraging() {averaging_exp_decay_=0;}
197 : void resetAveraging();
198 : void addToAverage(const CoeffsVector&);
199 : //
200 : size_t countValues(const double) const;
201 :
202 : // file input/output stuff
203 : void writeToFile(const std::string&, const bool print_description=false, const bool append_file=false, Action* action_pntr=NULL);
204 : void writeToFile(OFile&, const bool print_description=false);
205 : void writeToFile(OFile& ofile, CoeffsVector*, const bool print_coeffs_descriptions=false);
206 : static void writeToFile(const std::string&, const std::vector<CoeffsVector*>&, const bool print_description=false, const bool append_file=false, Action* action_pntr=NULL);
207 : static void writeToFile(OFile&, const std::vector<CoeffsVector*>&, const bool print_description=false);
208 : private:
209 : void writeHeaderToFile(OFile&) const;
210 : static void writeDataToFile(OFile&, const std::vector<CoeffsVector*>&, const bool print_description=false);
211 : public:
212 : size_t readFromFile(IFile&, const bool ignore_missing_coeffs=false, const bool ignore_header=false);
213 : size_t readFromFile(const std::string&, const bool ignore_missing_coeffs=false, const bool ignore_header=false);
214 : size_t readOneSetFromFile(IFile& ifile, const bool ignore_header=false);
215 : private:
216 : void readHeaderFromFile(IFile&, const bool ignore_coeffs_info=false);
217 : size_t readDataFromFile(IFile&, const bool ignore_missing_coeffs=false);
218 : public:
219 0 : Communicator& getCommunicator() const {return mycomm;}
220 : };
221 :
222 :
223 : inline
224 : double CoeffsVector::getValue(const size_t index) const {
225 142877390 : return data[index];
226 : }
227 :
228 :
229 : inline
230 : double CoeffsVector::getValue(const std::vector<unsigned int>& indices) const {
231 : return data[getIndex(indices)];
232 : }
233 :
234 :
235 : }
236 :
237 : }
238 :
239 :
240 : #endif
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