Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2025 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             : #ifndef __PLUMED_colvar_ColvarInput_h
      23             : #define __PLUMED_colvar_ColvarInput_h
      24             : 
      25             : #include <vector>
      26             : 
      27             : #include "tools/Pbc.h"
      28             : #include "tools/View.h"
      29             : #include "tools/View2D.h"
      30             : #include "tools/Vector.h"
      31             : #include "tools/Tensor.h"
      32             : #include "tools/ColvarOutput.h"
      33             : 
      34             : namespace PLMD {
      35             : 
      36             : class Colvar;
      37             : 
      38             : namespace colvar {
      39             : struct ColvarInput {
      40             :   unsigned mode;
      41             :   const Pbc& pbc;
      42             :   View2D<const double,helpers::dynamic_extent,3> pos;
      43             :   View<const double> mass;
      44             :   View<const double> charges;
      45             :   ColvarInput( unsigned m,
      46             :                unsigned natoms,
      47             :                const double* p,
      48             :                const double* w,
      49             :                const double* q,
      50     2351935 :                const Pbc& box ) :
      51     2351935 :     mode(m),
      52     2351935 :     pbc(box),
      53      121043 :     pos(p,natoms),
      54             :     mass(w,natoms),
      55             :     charges(q,natoms) {
      56             :   }
      57             : 
      58             :   static ColvarInput createColvarInput( unsigned m, const std::vector<Vector>& p, const Colvar* colv );
      59             : #pragma acc routine seq
      60             :   static void setBoxDerivativesNoPbc( const ColvarInput& inpt, ColvarOutput& out );
      61             :   /// same as setBoxDerivativesNoPbc but with no extra memory allocations
      62             : #pragma acc routine seq
      63             :   static void setBoxDerivativesNoPbc_inplace( const ColvarInput& inpt, ColvarOutput& out );
      64             : };
      65             : 
      66             : } // namespace colvar
      67             : } //namespace PLMD
      68             : #endif // __PLUMED_colvar_ColvarInput_h