Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2013-2023 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 "core/ActionShortcut.h"
      23             : #include "core/ActionRegister.h"
      24             : 
      25             : //+PLUMEDOC MCOLVAR DUMPMULTICOLVAR
      26             : /*
      27             : Dump atom positions and a vector of values to a file.
      28             : 
      29             : This action has been depracated as the same result can be be achieved using [DUMPATOMS](DUMPATOMS.md) as you can if you look
      30             : at the expanded version of the shortct in the example input below:
      31             : 
      32             : ```plumed
      33             : c1: COORDINATIONNUMBER SPECIES=1-100 SWITCH={RATIONAL R_0=0.1}
      34             : DUMPMULTICOLVAR DATA=c1 FILE=coords.xyz
      35             : ```
      36             : 
      37             : */
      38             : //+ENDPLUMEDOC
      39             : 
      40             : namespace PLMD {
      41             : namespace multicolvar {
      42             : 
      43             : class DumpMultiColvar : public ActionShortcut {
      44             : public:
      45             :   static void registerKeywords(Keywords& keys);
      46             :   explicit DumpMultiColvar(const ActionOptions&);
      47             : };
      48             : 
      49             : PLUMED_REGISTER_ACTION(DumpMultiColvar,"DUMPMULTICOLVAR")
      50             : 
      51           2 : void DumpMultiColvar::registerKeywords(Keywords& keys) {
      52           2 :   ActionShortcut::registerKeywords( keys );
      53           4 :   keys.setDeprecated("DUMPATOMS");
      54           2 :   keys.add("compulsory","DATA","the vector you wish to transform");
      55           2 :   keys.add("compulsory","FILE","the file that you would like to output the data to");
      56           2 :   keys.remove("HAS_VALUES");
      57           2 :   keys.needsAction("DUMPATOMS");
      58           2 : }
      59             : 
      60           0 : DumpMultiColvar::DumpMultiColvar(const ActionOptions& ao):
      61             :   Action(ao),
      62           0 :   ActionShortcut(ao) {
      63           0 :   warning("This action has been depracated.  Look at the log to see how the same result is achieved with the new syntax");
      64             :   std::string dd;
      65           0 :   parse("DATA",dd);
      66           0 :   readInputLine("DUMPATOMS ATOMS=" + dd + "_grp ARG=" + dd + " " + convertInputLineToString() );
      67           0 : }
      68             : 
      69             : }
      70             : }