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      360231 : MultiValue::MultiValue( const size_t& nvals, const size_t& nder ):
      27      360231 :   values(nvals),
      28      360231 :   nderivatives(nder),
      29      360231 :   derivatives(nvals*nder),
      30      360231 :   tmpval(0),
      31      360231 :   tmpder(nder),
      32      720462 :   atLeastOneSet(false)
      33             : {
      34      360231 :   std::vector<unsigned> myind( nder );
      35    10699694 :   for(unsigned i=0; i<nder; ++i) myind[i]=i;
      36      360231 :   hasDerivatives.createIndexListFromVector( myind );
      37      360231 : }
      38             : 
      39       41854 : void MultiValue::resize( const size_t& nvals, const size_t& nder ) {
      40       41854 :   values.resize(nvals); nderivatives=nder; derivatives.resize( nvals*nder );
      41       41854 :   tmpder.resize( nder ); hasDerivatives.clear(); std::vector<unsigned> myind( nder );
      42    10856236 :   for(unsigned i=0; i<nder; ++i) myind[i]=i;
      43       41854 :   hasDerivatives.createIndexListFromVector( myind );
      44       41854 :   atLeastOneSet=false;
      45       41854 : }
      46             : 
      47     2098913 : void MultiValue::clearAll() {
      48     2098913 :   if( atLeastOneSet && !hasDerivatives.updateComplete() ) hasDerivatives.updateActiveMembers();
      49    10441330 :   for(unsigned i=0; i<values.size(); ++i) clear(i);
      50     2098913 :   clearTemporyDerivatives(); hasDerivatives.deactivateAll(); atLeastOneSet=false;
      51     2098913 : }
      52             : 
      53     8342417 : void MultiValue::clear( const unsigned& ival ) {
      54     8342417 :   values[ival]=0;
      55     8342417 :   unsigned base=ival*nderivatives, ndert=hasDerivatives.getNumberActive();
      56   311768969 :   for(unsigned i=0; i<ndert; ++i) derivatives[ base+hasDerivatives[i] ]=0.;
      57     8342417 : }
      58             : 
      59     2098913 : void MultiValue::clearTemporyDerivatives() {
      60     2098913 :   unsigned ndert=hasDerivatives.getNumberActive(); tmpval=0.;
      61    82072301 :   for(unsigned i=0; i<ndert; ++i) tmpder[ hasDerivatives[i] ]=0.;
      62     2098913 : }
      63             : 
      64      502652 : 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      502652 :   if( !hasDerivatives.updateComplete() ) hasDerivatives.updateActiveMembers();
      67             : 
      68             :   plumed_dbg_assert( off<stride );
      69      502652 :   unsigned base=nderivatives*ival, ndert=hasDerivatives.getNumberActive();
      70      502652 :   unsigned start=bufstart+stride*(nderivatives+1)*iout + stride;
      71    29225155 :   for(unsigned i=0; i<ndert; ++i) {
      72             :     unsigned jder=hasDerivatives[i];
      73    28722503 :     buffer[start+jder*stride] += df*derivatives[base+jder];
      74             :   }
      75      502652 : }
      76             : 
      77       57565 : void MultiValue::copyValues( MultiValue& outvals ) const {
      78             :   plumed_dbg_assert( values.size()<=outvals.getNumberOfValues() );
      79      183225 :   for(unsigned i=0; i<values.size(); ++i) outvals.setValue( i, values[i] );
      80             : 
      81       57565 : }
      82             : 
      83       50656 : void MultiValue::copyDerivatives( MultiValue& outvals ) {
      84             :   plumed_dbg_assert( values.size()<=outvals.getNumberOfValues() && nderivatives<=outvals.getNumberOfDerivatives() );
      85       50656 :   if( !hasDerivatives.updateComplete() ) hasDerivatives.updateActiveMembers();
      86             : 
      87       50656 :   outvals.atLeastOneSet=true; unsigned ndert=hasDerivatives.getNumberActive();
      88     3766585 :   for(unsigned j=0; j<ndert; ++j) {
      89     3715929 :     unsigned jder=hasDerivatives[j]; outvals.hasDerivatives.activate(jder);
      90             :   }
      91             : 
      92             :   unsigned base=0, obase=0;
      93      162498 :   for(unsigned i=0; i<values.size(); ++i) {
      94     8330096 :     for(unsigned j=0; j<ndert; ++j) {
      95             :       unsigned jder=hasDerivatives[j];
      96     8218254 :       outvals.derivatives[obase+jder] += derivatives[base+jder];
      97             :     }
      98      111842 :     obase+=outvals.nderivatives; base+=nderivatives;
      99             :   }
     100       50656 : }
     101             : 
     102     1869892 : void MultiValue::quotientRule( const unsigned& nder, const unsigned& oder ) {
     103             :   plumed_dbg_assert( nder<values.size() && oder<values.size() );
     104     1869892 :   if( !hasDerivatives.updateComplete() ) hasDerivatives.updateActiveMembers();
     105             : 
     106     1869892 :   unsigned ndert=hasDerivatives.getNumberActive(); double wpref;
     107     1869892 :   unsigned obase=oder*nderivatives, nbase=nder*nderivatives;
     108             : 
     109     1869892 :   if( std::fabs(tmpval)>epsilon ) { wpref=1.0/tmpval; }
     110             :   else { wpref=1.0; }
     111             : 
     112     1869892 :   double pref = values[nder]*wpref*wpref;
     113   179899336 :   for(unsigned j=0; j<ndert; ++j) {
     114             :     unsigned jder=hasDerivatives[j];
     115   178029444 :     derivatives[obase+jder] = wpref*derivatives[nbase+jder]  - pref*tmpder[jder];
     116             :   }
     117     1869892 :   values[oder] = wpref*values[nder];
     118     1869892 : }
     119             : 
     120             : }