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 :
23 : #include "BasisFunctions.h"
24 : #include "VesTools.h"
25 :
26 : #include "core/ActionRegister.h"
27 : #include "core/ActionSet.h"
28 : #include "core/PlumedMain.h"
29 :
30 :
31 : namespace PLMD {
32 : namespace ves {
33 :
34 : //+PLUMEDOC VES_BASISF BF_COMBINED
35 : /*
36 : Combining other basis functions types
37 :
38 : ##Examples
39 :
40 : Here we define both Fourier cosine and sine expansions of order 10,
41 : each with 11 basis functions, which are combined. This results
42 : in a total number of 21 basis functions as only the constant from
43 : is bf_cos is used.
44 :
45 : ```plumed
46 : bf_cos: BF_COSINE MINIMUM=-pi MAXIMUM=+pi ORDER=10
47 : bf_sin: BF_SINE MINIMUM=-pi MAXIMUM=+pi ORDER=10
48 : bf_comb: BF_COMBINED BASIS_FUNCTIONS=bf_cos,bf_sin
49 : ```
50 :
51 : In principle this is the same as using BF_FOURIER with
52 : ORDER=10 but with different ordering of the basis functions.
53 : Note that the order used in BASIS_FUNCTIONS matters for the ordering
54 : of the basis functions, using BASIS_FUNCTIONS=bf_sin,bf_cos would
55 : results in a different order of the basis functions.
56 : This should be kept in mind when restarting from previous
57 : coefficients.
58 :
59 :
60 :
61 :
62 :
63 :
64 : */
65 : //+ENDPLUMEDOC
66 :
67 : class BF_Combined : public BasisFunctions {
68 : std::vector<BasisFunctions*> basisf_pntrs_;
69 : void setupLabels() override;
70 : void setupUniformIntegrals() override;
71 : // void getBFandValueIndices(const unsigned int, unsigned int&, unsigned int&) const;
72 : public:
73 : static void registerKeywords(Keywords&);
74 : explicit BF_Combined(const ActionOptions&);
75 : void getAllValues(const double, double&, bool&, std::vector<double>&, std::vector<double>&) const override;
76 : };
77 :
78 :
79 : PLUMED_REGISTER_ACTION(BF_Combined,"BF_COMBINED")
80 :
81 :
82 4 : void BF_Combined::registerKeywords(Keywords& keys) {
83 4 : BasisFunctions::registerKeywords(keys);
84 4 : keys.remove("ORDER");
85 4 : keys.remove("MAXIMUM");
86 4 : keys.remove("MINIMUM");
87 4 : keys.remove("NUMERICAL_INTEGRALS");
88 8 : keys.remove("NGRID_POINTS");
89 4 : keys.add("compulsory","BASIS_FUNCTIONS","Labels of the basis functions that should be combined. Note that the order used matters for the ordering of the basis functions. This needs to be kept in mind when restarting from previous coefficients.");
90 4 : }
91 :
92 :
93 2 : BF_Combined::BF_Combined(const ActionOptions&ao):
94 : PLUMED_VES_BASISFUNCTIONS_INIT(ao),
95 2 : basisf_pntrs_(0) {
96 : std::vector<std::string> basisf_labels;
97 2 : parseVector("BASIS_FUNCTIONS",basisf_labels);
98 4 : addKeywordToList("BASIS_FUNCTIONS",basisf_labels);
99 2 : if(basisf_labels.size()==1) {
100 0 : plumed_merror("using only one basis function in BF_COMBINED does not make sense");
101 : }
102 2 : std::string error_msg = "";
103 4 : basisf_pntrs_ = VesTools::getPointersFromLabels<BasisFunctions*>(basisf_labels,plumed.getActionSet(),error_msg);
104 2 : if(error_msg.size()>0) {
105 0 : plumed_merror("Error in keyword BASIS_FUNCTIONS of "+getName()+": "+error_msg);
106 : }
107 :
108 : unsigned int nbasisf_total_ = 1;
109 : bool periodic = true;
110 7 : for(unsigned int i=0; i<basisf_pntrs_.size(); i++) {
111 5 : nbasisf_total_ += basisf_pntrs_[i]->getNumberOfBasisFunctions() - 1;
112 15 : if(basisf_pntrs_[i]->intervalMinStr()!=basisf_pntrs_[0]->intervalMinStr() || basisf_pntrs_[i]->intervalMaxStr()!=basisf_pntrs_[0]->intervalMaxStr()) {
113 0 : plumed_merror("all the basis functions to be combined should have same MINIMUM and MAXIMUM");
114 : }
115 5 : if(!basisf_pntrs_[i]->arePeriodic()) {
116 : periodic=false;
117 : }
118 : }
119 2 : setOrder(nbasisf_total_-1);
120 2 : setNumberOfBasisFunctions(nbasisf_total_);
121 4 : setInterval(basisf_pntrs_[0]->intervalMinStr(),basisf_pntrs_[0]->intervalMaxStr());
122 4 : setIntrinsicInterval("-1.0","+1.0");
123 2 : if(periodic) {
124 : setPeriodic();
125 : } else {
126 : setNonPeriodic();
127 : }
128 : setIntervalBounded();
129 2 : setType("combined");
130 2 : setDescription("Combined");
131 2 : setupBF();
132 2 : checkRead();
133 2 : }
134 :
135 :
136 : // void BF_Combined::getBFandValueIndices(const unsigned int n, unsigned int& bf_index, unsigned int& value_index) const {
137 : // bf_index = 0; value_index = 0;
138 : // if(n==0){
139 : // bf_index = 0;
140 : // value_index = 0;
141 : // return;
142 : // }
143 : // else{
144 : // unsigned int r=1;
145 : // for(unsigned int i=0; i<basisf_pntrs_.size(); i++){
146 : // for(unsigned int l=1; l<basisf_pntrs_[i]->numberOfBasisFunctions(); l++){
147 : // if(r==n){
148 : // bf_index = i;
149 : // value_index = l;
150 : // return;
151 : // }
152 : // r++;
153 : // }
154 : // }
155 : // }
156 : // }
157 :
158 :
159 3616 : void BF_Combined::getAllValues(const double arg, double& argT, bool& inside_range, std::vector<double>& values, std::vector<double>& derivs) const {
160 : // first BF, constant, argT, and inside_range taken from here
161 : unsigned int r=0;
162 3616 : std::vector<double> values_tmp(basisf_pntrs_[0]->numberOfBasisFunctions(),0.0);
163 3616 : std::vector<double> derivs_tmp(basisf_pntrs_[0]->numberOfBasisFunctions(),0.0);
164 3616 : basisf_pntrs_[0]->getAllValues(arg,argT,inside_range,values_tmp,derivs_tmp);
165 43392 : for(unsigned int l=0; l<basisf_pntrs_[0]->numberOfBasisFunctions(); l++) {
166 39776 : values[r] = values_tmp[l];
167 39776 : derivs[r] = derivs_tmp[l];
168 39776 : r++;
169 : }
170 : // other BF
171 9043 : for(unsigned int i=1; i<basisf_pntrs_.size(); i++) {
172 5427 : values_tmp.assign(basisf_pntrs_[i]->numberOfBasisFunctions(),0.0);
173 5427 : derivs_tmp.assign(basisf_pntrs_[i]->numberOfBasisFunctions(),0.0);
174 : double dummy_dbl;
175 5427 : bool dummy_bool=true;
176 5427 : basisf_pntrs_[i]->getAllValues(arg,dummy_dbl,dummy_bool,values_tmp,derivs_tmp);
177 59697 : for(unsigned int l=1; l<basisf_pntrs_[i]->numberOfBasisFunctions(); l++) {
178 54270 : values[r] = values_tmp[l];
179 54270 : derivs[r] = derivs_tmp[l];
180 54270 : r++;
181 : }
182 : }
183 3616 : }
184 :
185 :
186 2 : void BF_Combined::setupLabels() {
187 2 : setLabel(0,basisf_pntrs_[0]->getBasisFunctionLabel(0));
188 : unsigned int r=1;
189 7 : for(unsigned int i=0; i<basisf_pntrs_.size(); i++) {
190 55 : for(unsigned int l=1; l<basisf_pntrs_[i]->numberOfBasisFunctions(); l++) {
191 50 : setLabel(r,basisf_pntrs_[i]->getBasisFunctionLabel(l));
192 50 : r++;
193 : }
194 : }
195 2 : }
196 :
197 :
198 2 : void BF_Combined::setupUniformIntegrals() {
199 2 : setUniformIntegral(0,basisf_pntrs_[0]->getUniformIntegrals()[0]);
200 : unsigned int r=1;
201 7 : for(unsigned int i=0; i<basisf_pntrs_.size(); i++) {
202 5 : std::vector<double> uniform_tmp = basisf_pntrs_[i]->getUniformIntegrals();
203 55 : for(unsigned int l=1; l<basisf_pntrs_[i]->numberOfBasisFunctions(); l++) {
204 50 : setUniformIntegral(r,uniform_tmp[l]);
205 50 : r++;
206 : }
207 : }
208 2 : }
209 :
210 :
211 : }
212 : }
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