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 : public:
50 : private:
51 : std::vector<double> data;
52 : //
53 : unsigned int averaging_counter;
54 : unsigned int averaging_exp_decay_;
55 : //
56 : Communicator& mycomm;
57 : //
58 : CoeffsVector& operator=(const CoeffsVector&);
59 : public:
60 : explicit CoeffsVector(
61 : const std::string&,
62 : const std::vector<std::string>&,
63 : const std::vector<unsigned int>&,
64 : Communicator&,
65 : const bool use_counter=false);
66 : //
67 : explicit CoeffsVector(
68 : const std::string&,
69 : const std::vector<Value*>&,
70 : std::vector<BasisFunctions*>&,
71 : Communicator&,
72 : const bool use_counter=false);
73 : //
74 : explicit CoeffsVector(
75 : const std::string&,
76 : std::vector<std::vector<Value*> >&,
77 : std::vector<std::vector<BasisFunctions*> >&,
78 : Communicator&,
79 : const bool use_counter=false,
80 : const std::string& multicoeffs_label="bias");
81 : //
82 : explicit CoeffsVector(
83 : const std::string&,
84 : CoeffsMatrix*,
85 : Communicator&);
86 : //
87 : ~CoeffsVector();
88 : //
89 : size_t getSize() const {
90 : return numberOfCoeffs();
91 : }
92 : // clear coeffs
93 : void clear();
94 : void setAllValuesToZero();
95 : //
96 : std::vector<double> getDataAsVector() const {
97 : return data;
98 : }
99 : //
100 : bool sameShape(CoeffsVector&) const;
101 : bool sameShape(CoeffsMatrix&) const;
102 : static bool sameShape(CoeffsVector&, CoeffsVector&);
103 : //
104 : void resizeCoeffs(const std::vector<unsigned int>&);
105 : void resizeCoeffs(std::vector<BasisFunctions*>&);
106 : //
107 : void sumCommMPI();
108 : void sumCommMPI(Communicator& cc);
109 : //
110 : void sumMultiSimCommMPI(Communicator&);
111 : // get value
112 : double getValue(const size_t) const;
113 : double getValue(const std::vector<unsigned int>&) const;
114 : double& operator[](const size_t index);
115 : const double& operator[](const size_t index) const;
116 : double& operator[](const std::vector<unsigned int>&);
117 : const double& operator[](const std::vector<unsigned int>&) const;
118 : double& operator()(const size_t index);
119 : const double& operator()(const size_t index) const;
120 : double& operator()(const std::vector<unsigned int>&);
121 : const double& operator()(const std::vector<unsigned int>&) const;
122 : // set value
123 : void setValue(const size_t, const double);
124 : void setValue(const std::vector<unsigned int>&, const double);
125 : // add to value
126 : void addToValue(const size_t, const double);
127 : void addToValue(const std::vector<unsigned int>&, const double);
128 : // scale all values
129 : void scaleAllValues(const double);
130 : void multiplyWithValues(const std::vector<double>&);
131 : CoeffsVector& operator*=(const double);
132 : friend CoeffsVector operator*(const double, const CoeffsVector&);
133 : friend CoeffsVector operator*(const CoeffsVector&, const double);
134 : CoeffsVector& operator*=(const std::vector<double>&);
135 : friend CoeffsVector operator*(const std::vector<double>&, const CoeffsVector&);
136 : friend CoeffsVector operator*(const CoeffsVector&, const std::vector<double>&);
137 : CoeffsVector& operator*=(const CoeffsVector&);
138 : CoeffsVector operator*(const CoeffsVector&) const;
139 : // set all values
140 : void setValues(const double);
141 : void setValues(const std::vector<double>&);
142 : void setValues(const CoeffsVector&);
143 : CoeffsVector& operator=(const double);
144 : CoeffsVector& operator=(const std::vector<double>&);
145 : // CoeffsVector& operator=(const CoeffsVector&);
146 : // add to all values
147 : CoeffsVector operator+() const;
148 : CoeffsVector operator-() const;
149 : void addToValues(const double);
150 : void addToValues(const std::vector<double>&);
151 : void addToValues(const CoeffsVector&);
152 : void subtractFromValues(const double);
153 : void subtractFromValues(const std::vector<double>&);
154 : void subtractFromValues(const CoeffsVector&);
155 : CoeffsVector& operator+=(const double);
156 : friend CoeffsVector operator+(const double, const CoeffsVector&);
157 : friend CoeffsVector operator+(const CoeffsVector&, const double);
158 : CoeffsVector& operator+=(const std::vector<double>&);
159 : friend CoeffsVector operator+(const std::vector<double>&, const CoeffsVector&);
160 : friend CoeffsVector operator+(const CoeffsVector&, const std::vector<double>&);
161 : CoeffsVector& operator-=(const double);
162 : friend CoeffsVector operator-(const double, const CoeffsVector&);
163 : friend CoeffsVector operator-(const CoeffsVector&, const double);
164 : CoeffsVector& operator-=(const std::vector<double>&);
165 : friend CoeffsVector operator-(const std::vector<double>&, const CoeffsVector&);
166 : friend CoeffsVector operator-(const CoeffsVector&, const std::vector<double>&);
167 : CoeffsVector& operator+=(const CoeffsVector&);
168 : CoeffsVector operator+(const CoeffsVector&) const;
169 : CoeffsVector& operator-=(const CoeffsVector&);
170 : CoeffsVector operator-(const CoeffsVector&) const;
171 : //
172 : void setValuesFromDifferentShape(const CoeffsVector&);
173 : //
174 : static void averageVectors(CoeffsVector&, CoeffsVector&);
175 : static void averageVectors(const std::vector<CoeffsVector*>&);
176 : //
177 : double getMinValue() const;
178 : double getMinValue(size_t&) const;
179 : double getMinAbsValue() const;
180 : double getMinAbsValue(size_t&) const;
181 : //
182 : double getMaxValue() const;
183 : double getMaxValue(size_t&) const;
184 : double getMaxAbsValue() const;
185 : double getMaxAbsValue(size_t&) const;
186 : //
187 : double getNorm() const;
188 : double getL1Norm() const;
189 : double getL2Norm() const;
190 : double getLpNorm(const double) const;
191 : double getRMS() const;
192 : //
193 : void normalizeCoeffs();
194 : // Random values
195 : void randomizeValuesGaussian(int);
196 : //
197 : void resetAveragingCounter() {
198 0 : averaging_counter=0;
199 : }
200 : void setupExponentiallyDecayingAveraging(const unsigned int averaging_exp_decay_in) {
201 1 : averaging_exp_decay_=averaging_exp_decay_in;
202 1 : }
203 : void turnOffExponentiallyDecayingAveraging() {
204 : averaging_exp_decay_=0;
205 : }
206 : void resetAveraging();
207 : void addToAverage(const CoeffsVector&);
208 : //
209 : size_t countValues(const double) const;
210 :
211 : // file input/output stuff
212 : void writeToFile(const std::string&, const bool print_description=false, const bool append_file=false, Action* action_pntr=NULL);
213 : void writeToFile(OFile&, const bool print_description=false);
214 : void writeToFile(OFile& ofile, CoeffsVector*, const bool print_coeffs_descriptions=false);
215 : static void writeToFile(const std::string&, const std::vector<CoeffsVector*>&, const bool print_description=false, const bool append_file=false, Action* action_pntr=NULL);
216 : static void writeToFile(OFile&, const std::vector<CoeffsVector*>&, const bool print_description=false);
217 : private:
218 : void writeHeaderToFile(OFile&) const;
219 : static void writeDataToFile(OFile&, const std::vector<CoeffsVector*>&, const bool print_description=false);
220 : public:
221 : size_t readFromFile(IFile&, const bool ignore_missing_coeffs=false, const bool ignore_header=false);
222 : size_t readFromFile(const std::string&, const bool ignore_missing_coeffs=false, const bool ignore_header=false);
223 : size_t readOneSetFromFile(IFile& ifile, const bool ignore_header=false);
224 : private:
225 : void readHeaderFromFile(IFile&, const bool ignore_coeffs_info=false);
226 : size_t readDataFromFile(IFile&, const bool ignore_missing_coeffs=false);
227 : public:
228 : Communicator& getCommunicator() const {
229 0 : return mycomm;
230 : }
231 : };
232 :
233 :
234 : inline
235 : double CoeffsVector::getValue(const size_t index) const {
236 142877390 : return data[index];
237 : }
238 :
239 :
240 : inline
241 : double CoeffsVector::getValue(const std::vector<unsigned int>& indices) const {
242 : return data[getIndex(indices)];
243 : }
244 :
245 :
246 : }
247 :
248 : }
249 :
250 :
251 : #endif
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