Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2012-2018 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 "Colvar.h"
      23             : #include "ActionRegister.h"
      24             : 
      25             : #include <string>
      26             : #include <cmath>
      27             : #include <cassert>
      28             : #include <iostream>
      29             : 
      30             : using namespace std;
      31             : 
      32             : namespace PLMD {
      33             : namespace colvar {
      34             : 
      35             : //+PLUMEDOC COLVAR FAKE
      36             : /*
      37             : This is a fake colvar container used by cltools or various other actions
      38             : and just support input and period definition
      39             : 
      40             : \par Examples
      41             : 
      42             : \verbatim
      43             : FAKE ATOMS=1 PERIODIC=-3.14,3.14   LABEL=d2
      44             : \endverbatim
      45             : (See also \ref PRINT).
      46             : 
      47             : */
      48             : //+ENDPLUMEDOC
      49             : 
      50          28 : class ColvarFake : public Colvar {
      51             : 
      52             : public:
      53             :   static void registerKeywords( Keywords& keys );
      54             :   explicit ColvarFake(const ActionOptions&);
      55             : // active methods:
      56             :   virtual void calculate();
      57             : };
      58             : 
      59        2537 : PLUMED_REGISTER_ACTION(ColvarFake,"FAKE")
      60             : 
      61          15 : void ColvarFake::registerKeywords( Keywords& keys ) {
      62          15 :   Colvar::registerKeywords( keys );
      63          15 :   keys.add("atoms","ATOMS","the fake atom index, a number is enough");
      64          15 :   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,NO (one for the lower and the other for the upper boundary). For multicomponents then it is PERIODIC=mincomp1,maxcomp1,mincomp2,maxcomp2  etc ");
      65          15 :   keys.use("PERIODIC");
      66          15 :   keys.add("optional","COMPONENTS","additional componnets that this variable is supposed to have. Periodicity is ruled by PERIODIC keyword ");
      67          15 : }
      68             : 
      69          14 : ColvarFake::ColvarFake(const ActionOptions&ao):
      70          14 :   PLUMED_COLVAR_INIT(ao)
      71             : {
      72          14 :   vector<AtomNumber> atoms;
      73          14 :   parseAtomList("ATOMS",atoms);
      74             : 
      75          28 :   vector<string> comps;
      76             :   // multiple components for this variable
      77          14 :   parseVector("COMPONENTS",comps);
      78          14 :   if(comps.size()!=0) {
      79           2 :     for(unsigned i=0; i<comps.size(); i++) {
      80           1 :       addComponentWithDerivatives(comps[i]);
      81             :     }
      82             :     // periodicity
      83             :   } else {
      84             :     // only one component for this variable
      85          13 :     addValueWithDerivatives();
      86             :   }
      87          28 :   std::vector<std::string> period;
      88          14 :   parseVector("PERIODIC",period);
      89          14 :   if(period.size()!=0) {
      90          14 :     plumed_massert(getNumberOfComponents()*2==period.size(),"the periodicty should coincide with the number of components");
      91          14 :     if(comps.size()!=0) {
      92           2 :       for(int i=0; i<getNumberOfComponents(); i++) {
      93           1 :         string pp=comps[i];
      94           1 :         if(period[i*2]!="none" && period[i*2+1]!="none" ) {
      95           1 :           componentIsPeriodic(pp,period[i*2],period[i*2+1]);
      96             :         } else {
      97           0 :           componentIsNotPeriodic(pp);
      98             :         }
      99           1 :       }
     100             :     } else {
     101          13 :       if(period[0]!="none" && period[1]!="none" ) {
     102          13 :         setPeriodic(period[0],period[1]);
     103             :       } else {
     104           0 :         setNotPeriodic();
     105             :       }
     106             :     }
     107             :   } else {
     108           0 :     if(comps.size()!=0) {
     109           0 :       for(int i=0; i<getNumberOfComponents(); i++) {
     110           0 :         componentIsNotPeriodic(getPntrToComponent(i)->getName());
     111             :       }
     112             :     } else {
     113           0 :       setNotPeriodic();
     114             :     }
     115             :   }
     116          14 :   checkRead();
     117          28 :   requestAtoms(atoms);
     118             : 
     119          14 : }
     120             : 
     121             : 
     122             : // calculator
     123           0 : void ColvarFake::calculate() {
     124           0 :   plumed_merror("you should never have got here");
     125             : }
     126             : 
     127             : }
     128        2523 : }
     129             : 
     130             : 
     131             :