Line data Source code
1 : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
2 : Copyright (c) 2015-2023 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 : #include "HistogramOnGrid.h"
23 : #include "tools/KernelFunctions.h"
24 :
25 : namespace PLMD {
26 : namespace gridtools {
27 :
28 65 : void HistogramOnGrid::registerKeywords( Keywords& keys ) {
29 65 : GridVessel::registerKeywords( keys );
30 130 : keys.add("compulsory","KERNEL","the type of kernel to use");
31 130 : keys.add("compulsory","BANDWIDTH","the bandwidths");
32 130 : keys.add("compulsory","CONCENTRATION","the concentration parameter for Von Mises-Fisher distributions");
33 65 : }
34 :
35 45 : HistogramOnGrid::HistogramOnGrid( const vesselbase::VesselOptions& da ):
36 : GridVessel(da),
37 45 : neigh_tot(0),
38 45 : addOneKernelAtATime(false),
39 45 : bandwidths(dimension),
40 45 : discrete(false)
41 : {
42 90 : if( getType()=="flat" ) {
43 86 : parse("KERNEL",kerneltype);
44 86 : if( kerneltype=="discrete" || kerneltype=="DISCRETE" ) {
45 10 : discrete=true; setNoDerivatives();
46 : } else {
47 66 : parseVector("BANDWIDTH",bandwidths);
48 : }
49 : } else {
50 2 : parse("CONCENTRATION",von_misses_concentration);
51 2 : von_misses_norm = von_misses_concentration / ( 4*pi*sinh( von_misses_concentration ) );
52 : }
53 45 : }
54 :
55 3 : double HistogramOnGrid::getFibonacciCutoff() const {
56 3 : return std::log( epsilon / von_misses_norm ) / von_misses_concentration;
57 : }
58 :
59 19 : bool HistogramOnGrid::noDiscreteKernels() const {
60 19 : return !discrete;
61 : }
62 :
63 50 : void HistogramOnGrid::setBounds( const std::vector<std::string>& smin, const std::vector<std::string>& smax,
64 : const std::vector<unsigned>& nbins, const std::vector<double>& spacing ) {
65 50 : GridVessel::setBounds( smin, smax, nbins, spacing );
66 50 : if( !discrete ) {
67 40 : std::vector<double> point(dimension,0);
68 40 : KernelFunctions kernel( point, bandwidths, kerneltype, "DIAGONAL", 1.0 ); neigh_tot=1;
69 80 : nneigh=kernel.getSupport( dx ); std::vector<double> support( kernel.getContinuousSupport() );
70 103 : for(unsigned i=0; i<dimension; ++i) {
71 63 : if( pbc[i] && 2*support[i]>getGridExtent(i) ) error("bandwidth is too large for periodic grid");
72 63 : neigh_tot *= (2*nneigh[i]+1);
73 : }
74 40 : }
75 50 : }
76 :
77 23625 : std::unique_ptr<KernelFunctions> HistogramOnGrid::getKernelAndNeighbors( std::vector<double>& point, unsigned& num_neigh, std::vector<unsigned>& neighbors ) const {
78 23625 : if( discrete ) {
79 4222 : plumed_assert( getType()=="flat" );
80 4222 : num_neigh=1; for(unsigned i=0; i<dimension; ++i) point[i] += 0.5*dx[i];
81 2111 : neighbors[0] = getIndex( point ); return NULL;
82 43028 : } else if( getType()=="flat" ) {
83 21457 : auto kernel=Tools::make_unique<KernelFunctions>( point, bandwidths, kerneltype, "DIAGONAL", 1.0 );
84 : // GB: Now values is destroyed when exiting this function.
85 : // I think before there was a leak
86 21457 : std::vector<std::unique_ptr<Value>> values=getVectorOfValues();
87 64371 : kernel->normalize( Tools::unique2raw(values) ); getNeighbors( kernel->getCenter(), nneigh, num_neigh, neighbors );
88 : return kernel;
89 21571 : } else if( getType()=="fibonacci" ) {
90 57 : getNeighbors( point, nneigh, num_neigh, neighbors );
91 : return NULL;
92 : } else {
93 0 : plumed_error();
94 : }
95 : return NULL;
96 : }
97 :
98 115624 : std::vector<std::unique_ptr<Value>> HistogramOnGrid::getVectorOfValues() const {
99 : std::vector<std::unique_ptr<Value>> vv;
100 225230 : for(unsigned i=0; i<dimension; ++i) {
101 167418 : vv.emplace_back(Tools::make_unique<Value>());
102 167418 : if( pbc[i] ) vv[i]->setDomain( str_min[i], str_max[i] );
103 64454 : else vv[i]->setNotPeriodic();
104 : }
105 57812 : return vv;
106 0 : }
107 :
108 38461 : void HistogramOnGrid::calculate( const unsigned& current, MultiValue& myvals, std::vector<double>& buffer, std::vector<unsigned>& der_list ) const {
109 38461 : if( addOneKernelAtATime ) {
110 : plumed_dbg_assert( myvals.getNumberOfValues()==2 && !wasforced );
111 14908 : std::vector<double> der( dimension );
112 54492 : for(unsigned i=0; i<dimension; ++i) der[i]=myvals.getDerivative( 1, i );
113 14908 : accumulate( getAction()->getPositionInCurrentTaskList(current), myvals.get(0), myvals.get(1), der, buffer );
114 : } else {
115 : plumed_dbg_assert( myvals.getNumberOfValues()==dimension+2 );
116 23553 : std::vector<double> point( dimension ); double weight=myvals.get(0)*myvals.get( 1+dimension );
117 89610 : for(unsigned i=0; i<dimension; ++i) point[i]=myvals.get( 1+i );
118 : // Get the kernel
119 23553 : unsigned num_neigh; std::vector<unsigned> neighbors(1);
120 23553 : std::vector<double> der( dimension );
121 23553 : std::unique_ptr<KernelFunctions> kernel=getKernelAndNeighbors( point, num_neigh, neighbors );
122 :
123 27879 : if( !kernel && getType()=="flat" ) {
124 2106 : plumed_dbg_assert( num_neigh==1 ); der.resize(0);
125 2106 : accumulate( neighbors[0], weight, 1.0, der, buffer );
126 : } else {
127 : double totwforce=0.0;
128 21447 : std::vector<double> intforce( 2*dimension, 0.0 );
129 21447 : std::vector<std::unique_ptr<Value>> vv( getVectorOfValues() );
130 :
131 21447 : double newval; std::vector<unsigned> tindices( dimension ); std::vector<double> xx( dimension );
132 20582512 : for(unsigned i=0; i<num_neigh; ++i) {
133 20561065 : unsigned ineigh=neighbors[i];
134 20561065 : if( inactive( ineigh ) ) continue ;
135 11848693 : getGridPointCoordinates( ineigh, tindices, xx );
136 11848693 : if( kernel ) {
137 47354528 : for(unsigned j=0; j<dimension; ++j) vv[j]->set(xx[j]);
138 23687840 : newval = kernel->evaluate( Tools::unique2raw(vv), der, true );
139 : } else {
140 : // Evalulate dot product
141 19092 : double dot=0; for(unsigned j=0; j<dimension; ++j) { dot+=xx[j]*point[j]; der[j]=xx[j]; }
142 : // Von misses distribution for concentration parameter
143 4773 : newval = von_misses_norm*exp( von_misses_concentration*dot );
144 : // And final derivatives
145 19092 : for(unsigned j=0; j<dimension; ++j) der[j] *= von_misses_concentration*newval;
146 : }
147 11848693 : accumulate( ineigh, weight, newval, der, buffer );
148 11848693 : if( wasForced() ) {
149 5744 : accumulateForce( ineigh, weight, der, intforce );
150 5744 : totwforce += myvals.get( 1+dimension )*newval*forces[ineigh];
151 : }
152 : }
153 21447 : if( wasForced() ) {
154 : // Minus sign for kernel here as we are taking derivative with respect to position of center of
155 : // kernel NOT derivative wrt to grid point
156 110 : double pref = 1; if( kernel ) pref = -1;
157 110 : unsigned nder = getAction()->getNumberOfDerivatives();
158 110 : unsigned gridbuf = getNumberOfBufferPoints()*getNumberOfQuantities();
159 300 : for(unsigned j=0; j<dimension; ++j) {
160 33940 : for(unsigned k=0; k<myvals.getNumberActive(); ++k) {
161 : unsigned kder=myvals.getActiveIndex(k);
162 33750 : buffer[ bufstart + gridbuf + kder ] += pref*intforce[j]*myvals.getDerivative( j+1, kder );
163 : }
164 : }
165 : // Accumulate the sum of all the weights
166 110 : buffer[ bufstart + gridbuf + nder ] += myvals.get(0);
167 : // Add the derivatives of the weights into the force -- this is separate loop as weights of all parts are considered together
168 32060 : for(unsigned k=0; k<myvals.getNumberActive(); ++k) {
169 : unsigned kder=myvals.getActiveIndex(k);
170 31950 : buffer[ bufstart + gridbuf + kder ] += totwforce*myvals.getDerivative( 0, kder );
171 31950 : buffer[ bufstart + gridbuf + nder + 1 + kder ] += myvals.getDerivative( 0, kder );
172 : }
173 : }
174 21447 : }
175 23553 : }
176 38461 : }
177 :
178 40596 : void HistogramOnGrid::accumulate( const unsigned& ipoint, const double& weight, const double& dens, const std::vector<double>& der, std::vector<double>& buffer ) const {
179 40596 : buffer[bufstart+nper*ipoint] += weight*dens;
180 168672 : if( der.size()>0 ) for(unsigned j=0; j<dimension; ++j) buffer[bufstart+nper*ipoint + 1 + j] += weight*der[j];
181 40596 : }
182 :
183 5744 : void HistogramOnGrid::accumulateForce( const unsigned& ipoint, const double& weight, const std::vector<double>& der, std::vector<double>& intforce ) const {
184 18414 : for(unsigned j=0; j<der.size(); ++j) intforce[j] += forces[ipoint]*weight*der[j];
185 5744 : }
186 :
187 20 : void HistogramOnGrid::getFinalForces( const std::vector<double>& buffer, std::vector<double>& finalForces ) {
188 20 : if( finalForces.size()!=getAction()->getNumberOfDerivatives() ) finalForces.resize( getAction()->getNumberOfDerivatives() );
189 : // And the final force
190 20 : unsigned nder = getAction()->getNumberOfDerivatives();
191 : // Derivatives due to normalization
192 20 : unsigned gridbuf = getNumberOfBufferPoints()*getNumberOfQuantities();
193 3815 : for(unsigned i=0; i<finalForces.size(); ++i) finalForces[i] = buffer[ bufstart + gridbuf + i ];
194 : // Derivatives due to normalization
195 20 : if( !noAverage() ) {
196 15 : unsigned wderstart = bufstart + gridbuf + nder; double pref=0;
197 3620 : for(unsigned ipoint=0; ipoint<getNumberOfPoints(); ++ipoint) {
198 3605 : pref += forces[ipoint]*buffer[ bufstart + ipoint*nper ] / buffer[wderstart];
199 : }
200 3570 : for(unsigned j=0; j<finalForces.size(); ++j) finalForces[j] -= pref*buffer[ wderstart + 1 + j ];
201 : }
202 20 : }
203 :
204 156 : void HistogramOnGrid::finish( const std::vector<double>& buffer ) {
205 156 : if( addOneKernelAtATime ) {
206 14975 : for(unsigned i=0; i<getAction()->getCurrentNumberOfActiveTasks(); ++i) {
207 69400 : for(unsigned j=0; j<nper; ++j) addDataElement( nper*getAction()->getActiveTask(i)+j, buffer[bufstart+i*nper+j] );
208 : }
209 : } else {
210 89 : GridVessel::finish( buffer );
211 : }
212 156 : }
213 :
214 : }
215 : }
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