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             : #ifndef __PLUMED_function_FunctionShortcut_h
      23             : #define __PLUMED_function_FunctionShortcut_h
      24             : 
      25             : #include "core/ActionShortcut.h"
      26             : #include "core/PlumedMain.h"
      27             : #include "core/ActionSet.h"
      28             : #include "core/ActionRegister.h"
      29             : #include "core/ActionWithArguments.h"
      30             : #include "core/Value.h"
      31             : 
      32             : namespace PLMD {
      33             : namespace function {
      34             : 
      35             : template <class T>
      36             : class FunctionShortcut : public ActionShortcut {
      37             : private:
      38             : /// The function that is being computed
      39             :   T myfunc;
      40             : public:
      41             :   static void registerKeywords(Keywords&);
      42             :   explicit FunctionShortcut(const ActionOptions&);
      43             :   static void createAction( ActionShortcut* action, const std::vector<Value*>& vals, const std::string& allargs );
      44             : };
      45             : 
      46             : template <class T>
      47        7713 : void FunctionShortcut<T>::registerKeywords(Keywords& keys ) {
      48        7713 :   ActionShortcut::registerKeywords( keys );
      49       15426 :   keys.reserve("compulsory","PERIODIC","if the output of your function is periodic then you should specify the periodicity of the function.  If the output is not periodic you must state this using PERIODIC=NO");
      50       33794 :   keys.addActionNameSuffix("_SCALAR"); keys.addActionNameSuffix("_VECTOR"); keys.addActionNameSuffix("_MATRIX"); keys.addActionNameSuffix("_GRID");
      51        7713 :   T tfunc; tfunc.registerKeywords( keys );
      52       33544 :   if( keys.getDisplayName()=="SUM" || keys.getDisplayName()=="CUSTOM" || keys.getDisplayName()=="MATHEVAL" ) {
      53       11804 :     keys.addInputKeyword("compulsory","ARG","scalar/vector/matrix/grid","the values input to this function");
      54        3622 :   } else keys.addInputKeyword("compulsory","ARG","scalar/vector/matrix","the values input to this function");
      55        7713 : }
      56             : 
      57             : template <class T>
      58        4631 : FunctionShortcut<T>::FunctionShortcut(const ActionOptions&ao):
      59             :   Action(ao),
      60        4631 :   ActionShortcut(ao)
      61             : {
      62        9262 :   std::vector<std::string> args; parseVector("ARG",args);
      63       12286 :   std::string allargs=args[0]; for(unsigned i=1; i<args.size(); ++i) allargs += "," + args[i];
      64        4631 :   std::vector<Value*> vals; ActionWithArguments::interpretArgumentList( args, plumed.getActionSet(), this, vals );
      65        4636 :   if( vals.size()==0 ) error("found no input arguments to function");
      66        4631 :   createAction( this, vals, allargs );
      67        4644 : }
      68             : 
      69             : template <class T>
      70        4633 : void FunctionShortcut<T>::createAction( ActionShortcut* action, const std::vector<Value*>& vals, const std::string& allargs ) {
      71        4633 :   unsigned maxrank=vals[0]->getRank(); bool isgrid=false;
      72       12355 :   for(unsigned i=0; i<vals.size(); ++i) {
      73        7722 :     if( vals[i]->getRank()>0 && vals[i]->hasDerivatives() ) isgrid=true;
      74             :     if( vals[i]->getRank()>maxrank ) maxrank=vals[i]->getRank();
      75             :   }
      76        4633 :   if( isgrid ) {
      77        1299 :     if( actionRegister().check( action->getName() + "_GRID") ) action->readInputLine( action->getShortcutLabel() + ": " + action->getName() + "_GRID ARG=" + allargs + " " + action->convertInputLineToString() );
      78           0 :     else plumed_merror("there is no action registered that allows you to do " + action->getName() + " with functions on a grid");
      79        4200 :   } else if( maxrank==0 ) {
      80        4351 :     if( actionRegister().check( action->getName() + "_SCALAR") ) action->readInputLine( action->getShortcutLabel() + ": " + action->getName() + "_SCALAR ARG=" + allargs + " " + action->convertInputLineToString() );
      81           0 :     else plumed_merror("there is no action registered that allows you to do " + action->getName() + " with scalars");
      82        2758 :   } else if( maxrank==1 ) {
      83        6792 :     if( actionRegister().check( action->getName() + "_VECTOR") ) action->readInputLine( action->getShortcutLabel() + ": " + action->getName() + "_VECTOR ARG=" + allargs + " " + action->convertInputLineToString() );
      84           0 :     else plumed_merror("there is no action registered that allows you to do " + action->getName() + " with vectors");
      85         494 :   } else if( maxrank==2  ) {
      86        1482 :     if( actionRegister().check( action->getName() + "_MATRIX") ) action->readInputLine( action->getShortcutLabel() + ": " + action->getName() + "_MATRIX ARG=" + allargs + " " + action->convertInputLineToString() );
      87           0 :     else plumed_merror("there is no action registered that allows you to do " + action->getName() + " with matrices");
      88           0 :   } else plumed_error();
      89        4628 : }
      90             : 
      91             : }
      92             : }
      93             : #endif