1 /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
2 Copyright (c) 2014-2021 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 "MultiValue.h"
23
24 namespace PLMD {
25
MultiValue(const unsigned & nvals,const unsigned & nder)26 MultiValue::MultiValue( const unsigned& nvals, const unsigned& nder ):
27 values(nvals),
28 nderivatives(nder),
29 derivatives(nvals*nder),
30 tmpval(0),
31 tmpder(nder),
32 atLeastOneSet(false)
33 {
34 std::vector<unsigned> myind( nder );
35 for(unsigned i=0; i<nder; ++i) myind[i]=i;
36 hasDerivatives.createIndexListFromVector( myind );
37 }
38
resize(const unsigned & nvals,const unsigned & nder)39 void MultiValue::resize( const unsigned& nvals, const unsigned& nder ) {
40 values.resize(nvals); nderivatives=nder; derivatives.resize( nvals*nder );
41 tmpder.resize( nder ); hasDerivatives.clear(); std::vector<unsigned> myind( nder );
42 for(unsigned i=0; i<nder; ++i) myind[i]=i;
43 hasDerivatives.createIndexListFromVector( myind );
44 atLeastOneSet=false;
45 }
46
clearAll()47 void MultiValue::clearAll() {
48 if( atLeastOneSet && !hasDerivatives.updateComplete() ) hasDerivatives.updateActiveMembers();
49 for(unsigned i=0; i<values.size(); ++i) clear(i);
50 clearTemporyDerivatives(); hasDerivatives.deactivateAll(); atLeastOneSet=false;
51 }
52
clear(const unsigned & ival)53 void MultiValue::clear( const unsigned& ival ) {
54 values[ival]=0;
55 unsigned base=ival*nderivatives, ndert=hasDerivatives.getNumberActive();
56 for(unsigned i=0; i<ndert; ++i) derivatives[ base+hasDerivatives[i] ]=0.;
57 }
58
clearTemporyDerivatives()59 void MultiValue::clearTemporyDerivatives() {
60 unsigned ndert=hasDerivatives.getNumberActive(); tmpval=0.;
61 for(unsigned i=0; i<ndert; ++i) tmpder[ hasDerivatives[i] ]=0.;
62 }
63
chainRule(const unsigned & ival,const unsigned & iout,const unsigned & stride,const unsigned & off,const double & df,const unsigned & bufstart,std::vector<double> & buffer)64 void MultiValue::chainRule( const unsigned& ival, const unsigned& iout, const unsigned& stride, const unsigned& off,
65 const double& df, const unsigned& bufstart, std::vector<double>& buffer ) {
66 if( !hasDerivatives.updateComplete() ) hasDerivatives.updateActiveMembers();
67
68 plumed_dbg_assert( off<stride );
69 unsigned base=nderivatives*ival, ndert=hasDerivatives.getNumberActive();
70 unsigned start=bufstart+stride*(nderivatives+1)*iout + stride;
71 for(unsigned i=0; i<ndert; ++i) {
72 unsigned jder=hasDerivatives[i];
73 buffer[start+jder*stride] += df*derivatives[base+jder];
74 }
75 }
76
copyValues(MultiValue & outvals) const77 void MultiValue::copyValues( MultiValue& outvals ) const {
78 plumed_dbg_assert( values.size()<=outvals.getNumberOfValues() );
79 for(unsigned i=0; i<values.size(); ++i) outvals.setValue( i, values[i] );
80
81 }
82
copyDerivatives(MultiValue & outvals)83 void MultiValue::copyDerivatives( MultiValue& outvals ) {
84 plumed_dbg_assert( values.size()<=outvals.getNumberOfValues() && nderivatives<=outvals.getNumberOfDerivatives() );
85 if( !hasDerivatives.updateComplete() ) hasDerivatives.updateActiveMembers();
86
87 outvals.atLeastOneSet=true; unsigned ndert=hasDerivatives.getNumberActive();
88 for(unsigned j=0; j<ndert; ++j) {
89 unsigned jder=hasDerivatives[j]; outvals.hasDerivatives.activate(jder);
90 }
91
92 unsigned base=0, obase=0;
93 for(unsigned i=0; i<values.size(); ++i) {
94 for(unsigned j=0; j<ndert; ++j) {
95 unsigned jder=hasDerivatives[j];
96 outvals.derivatives[obase+jder] += derivatives[base+jder];
97 }
98 obase+=outvals.nderivatives; base+=nderivatives;
99 }
100 }
101
quotientRule(const unsigned & nder,const unsigned & oder)102 void MultiValue::quotientRule( const unsigned& nder, const unsigned& oder ) {
103 plumed_dbg_assert( nder<values.size() && oder<values.size() );
104 if( !hasDerivatives.updateComplete() ) hasDerivatives.updateActiveMembers();
105
106 unsigned ndert=hasDerivatives.getNumberActive(); double wpref;
107 unsigned obase=oder*nderivatives, nbase=nder*nderivatives;
108
109 if( fabs(tmpval)>epsilon ) { wpref=1.0/tmpval; }
110 else { wpref=1.0; }
111
112 double pref = values[nder]*wpref*wpref;
113 for(unsigned j=0; j<ndert; ++j) {
114 unsigned jder=hasDerivatives[j];
115 derivatives[obase+jder] = wpref*derivatives[nbase+jder] - pref*tmpder[jder];
116 }
117 values[oder] = wpref*values[nder];
118 }
119
120 }
121