Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2014-2017 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             : #include "core/ActionWithArguments.h"
      25             : #include "core/PlumedMain.h"
      26             : #include "core/ActionSet.h"
      27             : 
      28             : //+PLUMEDOC PRINTANALYSIS SELECT_COMPONENTS
      29             : /*
      30             : Create a new value to hold a subset of the components that are in a vector or matrix
      31             : 
      32             : \par Examples
      33             : 
      34             : */
      35             : //+ENDPLUMEDOC
      36             : 
      37             : namespace PLMD {
      38             : namespace valtools {
      39             : 
      40             : class SelectComponents : public ActionShortcut {
      41             : public:
      42             :   static void registerKeywords( Keywords& keys );
      43             : /// Constructor
      44             :   explicit SelectComponents(const ActionOptions&);
      45             : };
      46             : 
      47             : PLUMED_REGISTER_ACTION(SelectComponents,"SELECT_COMPONENTS")
      48             : 
      49          69 : void SelectComponents::registerKeywords( Keywords& keys ) {
      50          69 :   ActionShortcut::registerKeywords( keys );
      51         138 :   keys.add("compulsory","ARG","the argument we are using to build the shortcut");
      52         138 :   keys.add("compulsory","COMPONENTS","the components in the input value that you woul like to build a new vector from");
      53         207 :   keys.needsAction("FLATTEN"); keys.needsAction("CONSTANT"); keys.needsAction("SELECT_WITH_MASK");
      54          69 :   keys.setValueDescription("a vector containing the selected components");
      55          69 : }
      56             : 
      57          57 : SelectComponents::SelectComponents(const ActionOptions& ao):
      58             :   Action(ao),
      59          57 :   ActionShortcut(ao)
      60             : {
      61         114 :   std::vector<std::string> argn; parseVector("ARG",argn); std::vector<Value*> theargs;
      62          57 :   ActionWithArguments::interpretArgumentList( argn, plumed.getActionSet(), this, theargs );
      63          57 :   if( theargs.size()!=1 ) error("should only be one argument input to this action");
      64             :   // Create an array that will eventually hold the mask
      65          57 :   std::vector<double> mask( theargs[0]->getNumberOfValues(), 1 );
      66         114 :   std::vector<std::string> elements; parseVector("COMPONENTS",elements);
      67          57 :   if( theargs[0]->getRank()==1 ) {
      68         189 :     for(unsigned i=0; i<elements.size(); ++i) { unsigned sel; Tools::convert( elements[i], sel ); mask[sel-1]=0; }
      69           7 :   } else if( theargs[0]->getRank()==2 ) {
      70          27 :     for(unsigned i=0; i<elements.size(); ++i) {
      71          20 :       std::size_t dot = elements[i].find_first_of(".");
      72          20 :       if( dot==std::string::npos ) error("found no dot in specification of required matrix element");
      73          20 :       std::string istr=elements[i].substr(0,dot), jstr=elements[i].substr(dot+1);
      74          20 :       unsigned ival, jval; Tools::convert( istr, ival ); Tools::convert( jstr, jval );
      75          20 :       mask[(ival-1)*theargs[0]->getShape()[1] + jval - 1] = 0;
      76             :     }
      77          14 :     readInputLine( getShortcutLabel() + "_flat: FLATTEN ARG=" + theargs[0]->getName() );
      78           0 :   } else error("input to this argument should be a vector/matrix");
      79             :   // Now create the mask action
      80          57 :   std::string mask_str; Tools::convert( mask[0], mask_str ); unsigned check_mask=mask[0];
      81        1472 :   for(unsigned i=1; i<mask.size(); ++i) { std::string num; Tools::convert( mask[i], num ); mask_str += "," + num; check_mask +=mask[i]; }
      82          57 :   if( mask.size()-check_mask!=elements.size() ) error("found repeated indexes in COMPONENTS");
      83         114 :   readInputLine( getShortcutLabel() + "_mask: CONSTANT VALUES=" + mask_str );
      84             :   // And finally create the selector
      85         107 :   if( theargs[0]->getRank()==1 ) readInputLine( getShortcutLabel() + ": SELECT_WITH_MASK ARG=" + theargs[0]->getName() + " MASK=" + getShortcutLabel() + "_mask");
      86          14 :   else if( theargs[0]->getRank()==2 ) readInputLine( getShortcutLabel() + ": SELECT_WITH_MASK ARG=" + getShortcutLabel() + "_flat MASK=" + getShortcutLabel() + "_mask");
      87         114 : }
      88             : 
      89             : }
      90             : }