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        7785 : void FunctionShortcut<T>::registerKeywords(Keywords& keys ) {
      48        7785 :   ActionShortcut::registerKeywords( keys );
      49       15570 :   keys.add("numbered","ARG","the input to this function");
      50       15570 :   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");
      51        7785 :   keys.addActionNameSuffix("_SCALAR");
      52        7785 :   keys.addActionNameSuffix("_VECTOR");
      53        7785 :   keys.addActionNameSuffix("_MATRIX");
      54       10794 :   keys.addActionNameSuffix("_GRID");
      55        4776 :   T tfunc;
      56        7785 :   tfunc.registerKeywords( keys );
      57        7785 : }
      58             : 
      59             : template <class T>
      60        4652 : FunctionShortcut<T>::FunctionShortcut(const ActionOptions&ao):
      61             :   Action(ao),
      62        4652 :   ActionShortcut(ao) {
      63             :   std::vector<std::string> args;
      64        9304 :   parseVector("ARG",args);
      65        4652 :   std::string allargs=args[0];
      66        7678 :   for(unsigned i=1; i<args.size(); ++i) {
      67        6057 :     allargs += "," + args[i];
      68             :   }
      69             :   std::vector<Value*> vals;
      70        4652 :   ActionWithArguments::interpretArgumentList( args, plumed.getActionSet(), this, vals );
      71        4652 :   if( vals.size()==0 ) {
      72           5 :     error("found no input arguments to function");
      73             :   }
      74        4652 :   createAction( this, vals, allargs );
      75        4665 : }
      76             : 
      77             : template <class T>
      78        4654 : void FunctionShortcut<T>::createAction( ActionShortcut* action, const std::vector<Value*>& vals, const std::string& allargs ) {
      79        4654 :   unsigned maxrank=vals[0]->getRank();
      80             :   bool isgrid=false;
      81       12404 :   for(unsigned i=0; i<vals.size(); ++i) {
      82        7750 :     if( vals[i]->getRank()>0 && vals[i]->hasDerivatives() ) {
      83             :       isgrid=true;
      84             :     }
      85             :     if( vals[i]->getRank()>maxrank ) {
      86             :       maxrank=vals[i]->getRank();
      87             :     }
      88             :   }
      89        4654 :   if( isgrid ) {
      90         866 :     if( actionRegister().check( action->getName() + "_GRID") ) {
      91         866 :       action->readInputLine( action->getShortcutLabel() + ": " + action->getName() + "_GRID ARG=" + allargs + " " + action->convertInputLineToString() );
      92             :     } else {
      93           0 :       plumed_merror("there is no action registered that allows you to do " + action->getName() + " with functions on a grid");
      94             :     }
      95        4221 :   } else if( maxrank==0 ) {
      96        2888 :     if( actionRegister().check( action->getName() + "_SCALAR") ) {
      97        2913 :       action->readInputLine( action->getShortcutLabel() + ": " + action->getName() + "_SCALAR ARG=" + allargs + " " + action->convertInputLineToString() );
      98             :     } else {
      99           0 :       plumed_merror("there is no action registered that allows you to do " + action->getName() + " with scalars");
     100             :     }
     101        2777 :   } else if( maxrank==1 ) {
     102        4562 :     if( actionRegister().check( action->getName() + "_VECTOR") ) {
     103        4562 :       action->readInputLine( action->getShortcutLabel() + ": " + action->getName() + "_VECTOR ARG=" + allargs + " " + action->convertInputLineToString() );
     104             :     } else {
     105           0 :       plumed_merror("there is no action registered that allows you to do " + action->getName() + " with vectors");
     106             :     }
     107         496 :   } else if( maxrank==2  ) {
     108         992 :     if( actionRegister().check( action->getName() + "_MATRIX") ) {
     109         992 :       action->readInputLine( action->getShortcutLabel() + ": " + action->getName() + "_MATRIX ARG=" + allargs + " " + action->convertInputLineToString() );
     110             :     } else {
     111           0 :       plumed_merror("there is no action registered that allows you to do " + action->getName() + " with matrices");
     112             :     }
     113             :   } else {
     114           0 :     plumed_error();
     115             :   }
     116        4649 : }
     117             : 
     118             : }
     119             : }
     120             : #endif