Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2013-2018 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 "MultiColvarFunction.h"
      23             : #include "core/PlumedMain.h"
      24             : #include "core/ActionSet.h"
      25             : #include "tools/Pbc.h"
      26             : #include "MultiColvarBase.h"
      27             : 
      28             : namespace PLMD {
      29             : namespace multicolvar {
      30             : 
      31          47 : void MultiColvarFunction::registerKeywords( Keywords& keys ) {
      32          47 :   MultiColvarBase::registerKeywords( keys );
      33          47 :   keys.add("compulsory","DATA","the labels of the action that calculates the multicolvars we are interested in");
      34          47 :   keys.remove("NUMERICAL_DERIVATIVES");
      35          47 : }
      36             : 
      37          35 : MultiColvarFunction::MultiColvarFunction(const ActionOptions& ao):
      38             :   Action(ao),
      39          35 :   MultiColvarBase(ao)
      40             : {
      41             :   // Read in the arguments
      42          35 :   if( keywords.exists("DATA") ) {
      43           0 :     std::vector<AtomNumber> fake_atoms;
      44           0 :     if( !parseMultiColvarAtomList("DATA",-1,fake_atoms) ) error("missing DATA keyword");
      45           0 :     if( fake_atoms.size()>0 ) error("no atoms should appear in the specification for this object.  Input should be other multicolvars");
      46             :   }
      47          35 : }
      48             : 
      49           0 : void MultiColvarFunction::buildSets() {
      50           0 :   nblock = mybasemulticolvars[0]->getFullNumberOfTasks();
      51           0 :   for(unsigned i=0; i<mybasemulticolvars.size(); ++i) {
      52           0 :     if( mybasemulticolvars[i]->getFullNumberOfTasks()!=nblock ) {
      53           0 :       error("mismatch between numbers of tasks in various base multicolvars");
      54             :     }
      55             :   }
      56           0 :   nblock=0; ablocks.resize( mybasemulticolvars.size() );
      57           0 :   usespecies=false; // current_atoms.resize( mybasemulticolvars.size() );
      58           0 :   for(unsigned i=0; i<mybasemulticolvars.size(); ++i) {
      59           0 :     ablocks[i].resize( nblock );
      60           0 :     for(unsigned j=0; j<nblock; ++j) ablocks[i][j]=i*nblock+j;
      61             :   }
      62           0 :   for(unsigned i=0; i<nblock; ++i) addTaskToList( i );
      63           0 :   std::vector<AtomNumber> fake_atoms; setupMultiColvarBase( fake_atoms );
      64             :   // mybasedata[0]->resizeTemporyMultiValues( mybasemulticolvars.size() );
      65           0 : }
      66             : 
      67             : }
      68        2523 : }
      69             :