Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2014-2023 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 "MultiValue.h"
      23             : 
      24             : namespace PLMD {
      25             : 
      26      360661 : MultiValue::MultiValue( const size_t& nvals, const size_t& nder ):
      27      360661 :   values(nvals),
      28      360661 :   nderivatives(nder),
      29      360661 :   derivatives(nvals*nder),
      30      360661 :   tmpval(0),
      31      360661 :   tmpder(nder),
      32      721322 :   atLeastOneSet(false) {
      33      360661 :   std::vector<unsigned> myind( nder );
      34    11615748 :   for(unsigned i=0; i<nder; ++i) {
      35    11255087 :     myind[i]=i;
      36             :   }
      37      360661 :   hasDerivatives.createIndexListFromVector( myind );
      38      360661 : }
      39             : 
      40       41860 : void MultiValue::resize( const size_t& nvals, const size_t& nder ) {
      41       41860 :   values.resize(nvals);
      42       41860 :   nderivatives=nder;
      43       41860 :   derivatives.resize( nvals*nder );
      44       41860 :   tmpder.resize( nder );
      45       41860 :   hasDerivatives.clear();
      46       41860 :   std::vector<unsigned> myind( nder );
      47    10858510 :   for(unsigned i=0; i<nder; ++i) {
      48    10816650 :     myind[i]=i;
      49             :   }
      50       41860 :   hasDerivatives.createIndexListFromVector( myind );
      51       41860 :   atLeastOneSet=false;
      52       41860 : }
      53             : 
      54     2753493 : void MultiValue::clearAll() {
      55     2753493 :   if( atLeastOneSet && !hasDerivatives.updateComplete() ) {
      56       14908 :     hasDerivatives.updateActiveMembers();
      57             :   }
      58    12814438 :   for(unsigned i=0; i<values.size(); ++i) {
      59    10060945 :     clear(i);
      60             :   }
      61     2753493 :   clearTemporyDerivatives();
      62     2753493 :   hasDerivatives.deactivateAll();
      63     2753493 :   atLeastOneSet=false;
      64     2753493 : }
      65             : 
      66    10060945 : void MultiValue::clear( const unsigned& ival ) {
      67    10060945 :   values[ival]=0;
      68    10060945 :   unsigned base=ival*nderivatives, ndert=hasDerivatives.getNumberActive();
      69   337680037 :   for(unsigned i=0; i<ndert; ++i) {
      70   327619092 :     derivatives[ base+hasDerivatives[i] ]=0.;
      71             :   }
      72    10060945 : }
      73             : 
      74     2753493 : void MultiValue::clearTemporyDerivatives() {
      75     2753493 :   unsigned ndert=hasDerivatives.getNumberActive();
      76     2753493 :   tmpval=0.;
      77    90511305 :   for(unsigned i=0; i<ndert; ++i) {
      78    87757812 :     tmpder[ hasDerivatives[i] ]=0.;
      79             :   }
      80     2753493 : }
      81             : 
      82      551204 : void MultiValue::chainRule( const unsigned& ival, const unsigned& iout, const unsigned& stride, const unsigned& off,
      83             :                             const double& df, const unsigned& bufstart, std::vector<double>& buffer ) {
      84      551204 :   if( !hasDerivatives.updateComplete() ) {
      85        8549 :     hasDerivatives.updateActiveMembers();
      86             :   }
      87             : 
      88             :   plumed_dbg_assert( off<stride );
      89      551204 :   unsigned base=nderivatives*ival, ndert=hasDerivatives.getNumberActive();
      90      551204 :   unsigned start=bufstart+stride*(nderivatives+1)*iout + stride;
      91    34117477 :   for(unsigned i=0; i<ndert; ++i) {
      92             :     unsigned jder=hasDerivatives[i];
      93    33566273 :     buffer[start+jder*stride] += df*derivatives[base+jder];
      94             :   }
      95      551204 : }
      96             : 
      97       57565 : void MultiValue::copyValues( MultiValue& outvals ) const {
      98             :   plumed_dbg_assert( values.size()<=outvals.getNumberOfValues() );
      99      183225 :   for(unsigned i=0; i<values.size(); ++i) {
     100             :     outvals.setValue( i, values[i] );
     101             :   }
     102             : 
     103       57565 : }
     104             : 
     105       50656 : void MultiValue::copyDerivatives( MultiValue& outvals ) {
     106             :   plumed_dbg_assert( values.size()<=outvals.getNumberOfValues() && nderivatives<=outvals.getNumberOfDerivatives() );
     107       50656 :   if( !hasDerivatives.updateComplete() ) {
     108           0 :     hasDerivatives.updateActiveMembers();
     109             :   }
     110             : 
     111       50656 :   outvals.atLeastOneSet=true;
     112       50656 :   unsigned ndert=hasDerivatives.getNumberActive();
     113     3766585 :   for(unsigned j=0; j<ndert; ++j) {
     114             :     unsigned jder=hasDerivatives[j];
     115     3715929 :     outvals.hasDerivatives.activate(jder);
     116             :   }
     117             : 
     118             :   unsigned base=0, obase=0;
     119      162498 :   for(unsigned i=0; i<values.size(); ++i) {
     120     8330096 :     for(unsigned j=0; j<ndert; ++j) {
     121             :       unsigned jder=hasDerivatives[j];
     122     8218254 :       outvals.derivatives[obase+jder] += derivatives[base+jder];
     123             :     }
     124      111842 :     obase+=outvals.nderivatives;
     125      111842 :     base+=nderivatives;
     126             :   }
     127       50656 : }
     128             : 
     129     1905928 : void MultiValue::quotientRule( const unsigned& nder, const unsigned& oder ) {
     130             :   plumed_dbg_assert( nder<values.size() && oder<values.size() );
     131     1905928 :   if( !hasDerivatives.updateComplete() ) {
     132           0 :     hasDerivatives.updateActiveMembers();
     133             :   }
     134             : 
     135     1905928 :   unsigned ndert=hasDerivatives.getNumberActive();
     136             :   double wpref;
     137     1905928 :   unsigned obase=oder*nderivatives, nbase=nder*nderivatives;
     138             : 
     139     1905928 :   if( std::fabs(tmpval)>epsilon ) {
     140     1905928 :     wpref=1.0/tmpval;
     141             :   } else {
     142             :     wpref=1.0;
     143             :   }
     144             : 
     145     1905928 :   double pref = values[nder]*wpref*wpref;
     146   183543652 :   for(unsigned j=0; j<ndert; ++j) {
     147             :     unsigned jder=hasDerivatives[j];
     148   181637724 :     derivatives[obase+jder] = wpref*derivatives[nbase+jder]  - pref*tmpder[jder];
     149             :   }
     150     1905928 :   values[oder] = wpref*values[nder];
     151     1905928 : }
     152             : 
     153             : }