Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2011-2023 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 "PbcAction.h"
      23             : #include "DomainDecomposition.h"
      24             : #include "tools/Pbc.h"
      25             : #include "PlumedMain.h"
      26             : #include "ActionSet.h"
      27             : #include "ActionRegister.h"
      28             : 
      29             : //+PLUMEDOC ANALYSIS PBC
      30             : /*
      31             : Pass the cell vectors into PLUMED.
      32             : 
      33             : \par Examples
      34             : 
      35             : */
      36             : //+ENDPLUMEDOC
      37             : 
      38             : namespace PLMD {
      39             : 
      40             : PLUMED_REGISTER_ACTION(PbcAction,"PBC")
      41             : 
      42        1231 : void PbcAction::registerKeywords( Keywords& keys ) {
      43        1231 :   Action::registerKeywords( keys );
      44        2462 :   keys.add("hidden","NO_ACTION_LOG","suppresses printing from action on the log");
      45        1231 :   keys.setValueDescription("a matrix containing the cell vectors that were passed from the MD code");
      46        1231 : }
      47             : 
      48        1222 : PbcAction::PbcAction(const ActionOptions&ao):
      49             :   Action(ao),
      50             :   ActionToPutData(ao),
      51        1222 :   interface(NULL) {
      52        1222 :   std::vector<unsigned> shape(2);
      53        1222 :   shape[0]=shape[1]=3;
      54        1222 :   addValue( shape );
      55        1222 :   setNotPeriodic();
      56        2444 :   setUnit( "length", "energy" );
      57        1222 :   getPntrToValue()->buildDataStore();
      58        1222 :   getPntrToValue()->reshapeMatrixStore(3);
      59        1222 : }
      60             : 
      61             : 
      62       68721 : void PbcAction::setPbc() {
      63       68721 :   if( !interface ) {
      64        1019 :     std::vector<DomainDecomposition*> allput=plumed.getActionSet().select<DomainDecomposition*>();
      65        1019 :     if( allput.size()>1 ) {
      66           0 :       warning("found more than one interface so don't know how to broadcast cell");
      67             :     }
      68        1019 :     interface = allput[0];
      69             :   }
      70       68721 :   Tensor box;
      71       68721 :   if( interface ) {
      72       68721 :     interface->broadcastToDomains( getPntrToValue() );
      73             :   }
      74      274884 :   for(unsigned i=0; i<3; ++i)
      75      824652 :     for(unsigned j=0; j<3; ++j) {
      76      618489 :       box(i,j) = getPntrToValue()->get(3*i+j);
      77             :     }
      78       68721 :   pbc.setBox(box);
      79       68721 : }
      80             : 
      81       68607 : void PbcAction::wait() {
      82       68607 :   ActionToPutData::wait();
      83       68607 :   setPbc();
      84       68607 : }
      85             : 
      86         114 : void PbcAction::readBinary(std::istream&i) {
      87         114 :   ActionToPutData::readBinary(i);
      88         114 :   setPbc();
      89         114 : }
      90             : 
      91             : }
      92             : 
      93             : 
      94             :