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        7726 : void FunctionShortcut<T>::registerKeywords(Keywords& keys ) {
      48        7726 :   ActionShortcut::registerKeywords( keys );
      49        7726 :   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        7726 :   keys.addActionNameSuffix("_SCALAR");
      51        7726 :   keys.addActionNameSuffix("_VECTOR");
      52        7726 :   keys.addActionNameSuffix("_MATRIX");
      53       10699 :   keys.addActionNameSuffix("_GRID");
      54        4753 :   T tfunc;
      55        7726 :   tfunc.registerKeywords( keys );
      56       33610 :   if( keys.getDisplayName()=="SUM" || keys.getDisplayName()=="CUSTOM" || keys.getDisplayName()=="MATHEVAL" ) {
      57       11792 :     keys.addInputKeyword("compulsory","ARG","scalar/vector/matrix/grid","the values input to this function");
      58             :   } else {
      59        3660 :     keys.addInputKeyword("compulsory","ARG","scalar/vector/matrix","the values input to this function");
      60             :   }
      61        7726 : }
      62             : 
      63             : template <class T>
      64        4638 : FunctionShortcut<T>::FunctionShortcut(const ActionOptions&ao):
      65             :   Action(ao),
      66        4638 :   ActionShortcut(ao) {
      67             :   std::vector<std::string> args;
      68        9276 :   parseVector("ARG",args);
      69        4638 :   std::string allargs=args[0];
      70        7661 :   for(unsigned i=1; i<args.size(); ++i) {
      71        6051 :     allargs += "," + args[i];
      72             :   }
      73             :   std::vector<Value*> vals;
      74        4638 :   ActionWithArguments::interpretArgumentList( args, plumed.getActionSet(), this, vals );
      75        4638 :   if( vals.size()==0 ) {
      76           5 :     error("found no input arguments to function");
      77             :   }
      78        4638 :   createAction( this, vals, allargs );
      79        4651 : }
      80             : 
      81             : template <class T>
      82        4640 : void FunctionShortcut<T>::createAction( ActionShortcut* action, const std::vector<Value*>& vals, const std::string& allargs ) {
      83        4640 :   unsigned maxrank=vals[0]->getRank();
      84             :   bool isgrid=false;
      85       12373 :   for(unsigned i=0; i<vals.size(); ++i) {
      86        7733 :     if( vals[i]->getRank()>0 && vals[i]->hasDerivatives() ) {
      87             :       isgrid=true;
      88             :     }
      89             :     if( vals[i]->getRank()>maxrank ) {
      90             :       maxrank=vals[i]->getRank();
      91             :     }
      92             :   }
      93        4640 :   if( isgrid ) {
      94         866 :     if( actionRegister().check( action->getName() + "_GRID") ) {
      95         866 :       action->readInputLine( action->getShortcutLabel() + ": " + action->getName() + "_GRID ARG=" + allargs + " " + action->convertInputLineToString() );
      96             :     } else {
      97           0 :       plumed_merror("there is no action registered that allows you to do " + action->getName() + " with functions on a grid");
      98             :     }
      99        4207 :   } else if( maxrank==0 ) {
     100        2868 :     if( actionRegister().check( action->getName() + "_SCALAR") ) {
     101        2893 :       action->readInputLine( action->getShortcutLabel() + ": " + action->getName() + "_SCALAR ARG=" + allargs + " " + action->convertInputLineToString() );
     102             :     } else {
     103           0 :       plumed_merror("there is no action registered that allows you to do " + action->getName() + " with scalars");
     104             :     }
     105        2773 :   } else if( maxrank==1 ) {
     106        4558 :     if( actionRegister().check( action->getName() + "_VECTOR") ) {
     107        4558 :       action->readInputLine( action->getShortcutLabel() + ": " + action->getName() + "_VECTOR ARG=" + allargs + " " + action->convertInputLineToString() );
     108             :     } else {
     109           0 :       plumed_merror("there is no action registered that allows you to do " + action->getName() + " with vectors");
     110             :     }
     111         494 :   } else if( maxrank==2  ) {
     112         988 :     if( actionRegister().check( action->getName() + "_MATRIX") ) {
     113         988 :       action->readInputLine( action->getShortcutLabel() + ": " + action->getName() + "_MATRIX ARG=" + allargs + " " + action->convertInputLineToString() );
     114             :     } else {
     115           0 :       plumed_merror("there is no action registered that allows you to do " + action->getName() + " with matrices");
     116             :     }
     117             :   } else {
     118           0 :     plumed_error();
     119             :   }
     120        4635 : }
     121             : 
     122             : }
     123             : }
     124             : #endif