Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2011-2017 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             : #ifndef __PLUMED_function_Between_h
      23             : #define __PLUMED_function_Between_h
      24             : #include "FunctionSetup.h"
      25             : #include "FunctionShortcut.h"
      26             : #include "FunctionOfScalar.h"
      27             : #include "FunctionOfVector.h"
      28             : #include "FunctionOfMatrix.h"
      29             : #include "tools/HistogramBead.h"
      30             : 
      31             : #include <cmath>
      32             : 
      33             : namespace PLMD {
      34             : namespace function {
      35             : 
      36             : struct Between {
      37             :   HistogramBead hist{HistogramBead::KernelType::gaussian,0.0,1.0,0.5};
      38             :   static void registerKeywords( Keywords& keys );
      39             :   static void read( Between& func, ActionWithArguments* action,
      40             :                     FunctionOptions& options );
      41             :   static void calc( const Between& func,
      42             :                     bool noderiv,
      43             :                     const View<const double> args,
      44             :                     FunctionOutput& funcout );
      45             : #ifdef __PLUMED_HAS_OPENACC
      46             :   void toACCDevice() const {
      47             : #pragma acc enter data copyin(this[0:1])
      48             :     hist.toACCDevice();
      49             :   }
      50             :   void removeFromACCDevice() const {
      51             :     hist.removeFromACCDevice();
      52             : #pragma acc exit data delete(this[0:1])
      53             :   }
      54             : #endif // __PLUMED_HAS_OPENACC
      55             : };
      56             : 
      57         242 : void Between::registerKeywords(Keywords& keys) {
      58         242 :   keys.add("compulsory","LOWER","the lower boundary for this particular bin");
      59         242 :   keys.add("compulsory","UPPER","the upper boundary for this particular bin");
      60         242 :   keys.add("compulsory","SMEAR","0.5","the amount to smear the Gaussian for each value in the distribution");
      61         242 :   keys.add("optional","SWITCH","This keyword is used if you want to employ an alternative to the continuous function defined above. "
      62             :            "The following provides information on the kernel functions that are available. "
      63             :            "When this keyword is present you no longer need the LOWER, UPPER, SMEAR and KERNEL keywords.");
      64         484 :   keys.setValueDescription("scalar/vector/matrix","a function that is one if the input falls within a particular range and zero otherwise");
      65         242 : }
      66             : 
      67          58 : void Between::read( Between& func, ActionWithArguments* action, FunctionOptions& options ) {
      68          58 :   options.derivativeZeroIfValueIsZero = true;
      69          58 :   if( action->getNumberOfArguments()!=1 ) {
      70           0 :     ActionWithVector* av = dynamic_cast<ActionWithVector*>( action );
      71           0 :     if( !av || (av && action->getNumberOfArguments()-av->getNumberOfMasks()!=1) ) {
      72           0 :       action->error("should only be one argument to this action");
      73             :     }
      74             :   }
      75             : 
      76             :   std::string str_min, str_max;
      77          58 :   bool isPeriodic = action->getPntrToArgument(0)->isPeriodic();
      78          58 :   if( isPeriodic ) {
      79           1 :     action->getPntrToArgument(0)->getDomain( str_min, str_max );
      80             :   }
      81             :   std::string hinput;
      82         116 :   action->parse("SWITCH",hinput);
      83          58 :   if(hinput.length()==0) {
      84             :     std::string low, up, sme;
      85           6 :     action->parse("LOWER",low);
      86           6 :     action->parse("UPPER",up);
      87           6 :     action->parse("SMEAR",sme);
      88          18 :     hinput = "GAUSSIAN LOWER=" + low + " UPPER=" + up + " SMEAR=" + sme;
      89             :   }
      90             :   std::string errors;
      91          58 :   func.hist.set( hinput, errors );
      92          58 :   if( errors.size()!=0 ) {
      93           0 :     action->error( errors );
      94             :   }
      95          58 :   action->log.printf("  %s \n", func.hist.description().c_str() );
      96             : 
      97          58 :   if( !isPeriodic ) {
      98             :     func.hist.isNotPeriodic();
      99             :   } else {
     100             :     double min;
     101             :     double max;
     102           1 :     Tools::convert( str_min, min );
     103           1 :     Tools::convert( str_max, max );
     104           1 :     func.hist.isPeriodic( min, max );
     105             :   }
     106          64 : }
     107             : 
     108       99314 : void Between::calc( const Between& func,
     109             :                     bool noderiv,
     110             :                     const View<const double> args,
     111             :                     FunctionOutput& funcout ) {
     112             :   // the presence of NDEBUG seems to be ignored by nvcc...
     113             :   // plumed_dbg_assert( args.size()==1 );
     114             :   double deriv;
     115       99314 :   funcout.values[0] = func.hist.calculate( args[0], deriv );
     116       99314 :   if( !noderiv ) {
     117       48885 :     funcout.derivs[0][0] = deriv;
     118             :   }
     119       99314 : }
     120             : 
     121             : }
     122             : }
     123             : #endif //__PLUMED_function_Between_h