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             : #include "Tools.h"
      24             : 
      25             : namespace PLMD {
      26             : 
      27      344935 : MultiValue::MultiValue( const size_t& nvals, const size_t& nder, const size_t& nmat, const size_t& maxcol, const size_t& nbook ):
      28      344935 :   task_index(0),
      29      344935 :   task2_index(0),
      30      344935 :   values(nvals),
      31      344935 :   nderivatives(nder),
      32      344935 :   derivatives(nvals*nder),
      33      344935 :   hasderiv(nvals*nder,false),
      34      344935 :   tmpval(0),
      35      344935 :   nactive(nvals),
      36      344935 :   active_list(nvals*nder),
      37      344935 :   tmpder(nder),
      38      344935 :   atLeastOneSet(false),
      39      344935 :   vector_call(false),
      40      344935 :   nindices(0),
      41      344935 :   nsplit(0),
      42      344935 :   nmatrix_cols(maxcol),
      43      344935 :   matrix_row_stash(nmat*maxcol,0),
      44      344935 :   matrix_force_stash(nder*nmat),
      45      344935 :   matrix_bookeeping(nbook,0),
      46      344935 :   matrix_row_nderivatives(nmat,0),
      47      344935 :   matrix_row_derivative_indices(nmat) {
      48      388699 :   for(unsigned i=0; i<nmat; ++i) {
      49       43764 :     matrix_row_derivative_indices[i].resize( nder );
      50             :   }
      51             :   // This is crap that will be deleted in future
      52      344935 :   std::vector<unsigned> myind( nder );
      53    99912027 :   for(unsigned i=0; i<nder; ++i) {
      54    99567092 :     myind[i]=i;
      55             :   }
      56      344935 : }
      57             : 
      58          36 : void MultiValue::resize( const size_t& nvals, const size_t& nder, const size_t& nmat, const size_t& maxcol, const size_t& nbook ) {
      59          36 :   values.resize(nvals);
      60          36 :   nderivatives=nder;
      61          36 :   derivatives.resize( nvals*nder );
      62          36 :   hasderiv.resize(nvals*nder,false);
      63          36 :   nactive.resize(nvals);
      64          36 :   active_list.resize(nvals*nder);
      65          36 :   nmatrix_cols=maxcol;
      66          36 :   matrix_row_stash.resize(nmat*maxcol,0);
      67          36 :   matrix_force_stash.resize(nmat*nder,0);
      68          36 :   matrix_bookeeping.resize(nbook, 0);
      69          36 :   matrix_row_nderivatives.resize(nmat,0);
      70          36 :   matrix_row_derivative_indices.resize(nmat);
      71          36 :   atLeastOneSet=false;
      72          36 :   for(unsigned i=0; i<nmat; ++i) {
      73           0 :     matrix_row_derivative_indices[i].resize( nder );
      74             :   }
      75             :   // All crap from here onwards
      76          36 :   tmpder.resize( nder );
      77          36 :   std::vector<unsigned> myind( nder );
      78        6840 :   for(unsigned i=0; i<nder; ++i) {
      79        6804 :     myind[i]=i;
      80             :   }
      81          36 : }
      82             : 
      83     6825752 : void MultiValue::clearAll() {
      84    36655514 :   for(unsigned i=0; i<values.size(); ++i) {
      85    29829762 :     values[i]=0;
      86             :   }
      87             :   // Clear matrix row
      88             :   std::fill( matrix_row_stash.begin(), matrix_row_stash.end(), 0 );
      89             :   // Clear matrix derivative indices
      90             :   std::fill( matrix_row_nderivatives.begin(), matrix_row_nderivatives.end(), 0 );
      91             :   // Clear matrix forces
      92             :   std::fill(matrix_force_stash.begin(),matrix_force_stash.end(),0);
      93     6825752 :   if( !atLeastOneSet ) {
      94             :     return;
      95             :   }
      96    29482286 :   for(unsigned i=0; i<values.size(); ++i) {
      97    23945835 :     clearDerivatives(i);
      98             :   }
      99     5536451 :   atLeastOneSet=false;
     100             : }
     101             : 
     102   128211449 : void MultiValue::clearDerivatives( const unsigned& ival ) {
     103   128211449 :   values[ival]=0;
     104   128211449 :   if( !atLeastOneSet ) {
     105             :     return;
     106             :   }
     107    69135886 :   unsigned base=ival*nderivatives;
     108   632477940 :   for(unsigned i=0; i<nactive[ival]; ++i) {
     109   563342054 :     unsigned k = base+active_list[base+i];
     110   563342054 :     derivatives[k]=0.;
     111             :     hasderiv[k]=false;
     112             :   }
     113    69135886 :   nactive[ival]=0;
     114             : #ifndef NDEBUG
     115             :   for(unsigned i=0; i<nderivatives; ++i) {
     116             :     if( hasderiv[base+i] ) {
     117             :       std::string num1, num2;
     118             :       Tools::convert(ival,num1);
     119             :       Tools::convert(i,num2);
     120             :       plumed_merror("FAILING TO CLEAR VALUE " + num1 + " DERIVATIVE " + num2 + " IS PROBLEMATIC");
     121             :     }
     122             :     // As this is debugging code we hard code an escape here otherwise this check is really expensive
     123             :     if( i>1000 ) {
     124             :       return;
     125             :     }
     126             :   }
     127             : #endif
     128             : }
     129             : 
     130             : }