Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2013-2019 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_reference_MetricRegister_h
      23             : #define __PLUMED_reference_MetricRegister_h
      24             : 
      25             : #include <string>
      26             : #include <cstring>
      27             : #include <vector>
      28             : #include <map>
      29             : #include "tools/Exception.h"
      30             : #include "tools/Tools.h"
      31             : #include "tools/PDB.h"
      32             : #include "ReferenceConfiguration.h"
      33             : 
      34             : namespace PLMD {
      35             : 
      36             : class PDB;
      37             : 
      38             : class MetricRegister {
      39             : private:
      40             : /// Pointer to a function which, given the type for a ReferenceConfiguration, creates it
      41             :   typedef std::unique_ptr<ReferenceConfiguration> (*creator_pointer)(const ReferenceConfigurationOptions&);
      42             : /// The set of possible distribution functions we can work with
      43             :   std::map<std::string,creator_pointer> m;
      44             : public:
      45             : /// The destructor
      46             :   ~MetricRegister();
      47             : /// Add a new metric to the register of metrics
      48             :   void add( std::string type, creator_pointer );
      49             : /// Remove a metric from the register of metrics
      50             :   void remove(creator_pointer f);
      51             : /// Verify if a particular metric type is present in the register
      52             :   bool check(std::string type);
      53             : /// Create a reference configuration and don't set a point of reference
      54             :   template <class T>
      55             :   std::unique_ptr<T> create( const std::string& type );
      56             : /// Create a reference configuration and set the point of reference from the pdb
      57             :   template <class T>
      58             :   std::unique_ptr<T> create( const std::string& type, const PDB& pdb );
      59             : };
      60             : 
      61             : MetricRegister& metricRegister();
      62             : 
      63             : #define PLUMED_REGISTER_METRIC(classname,type) \
      64             :   static class classname##RegisterMe{ \
      65             :     static std::unique_ptr<ReferenceConfiguration> create(const PLMD::ReferenceConfigurationOptions&ro){return std::unique_ptr<ReferenceConfiguration>( new classname(ro) );} \
      66             :   public: \
      67             :     classname##RegisterMe(){PLMD::metricRegister().add(type,create);}; \
      68             :     ~classname##RegisterMe(){PLMD::metricRegister().remove(create);}; \
      69             :   } classname##RegisterMeObject;
      70             : 
      71             : template <class T>
      72      518877 : std::unique_ptr<T> MetricRegister::create( const std::string& type ) {
      73             :   std::string ftype;
      74      518877 :   if( type.find("MULTI-")!=std::string::npos ) {
      75             :     ftype="MULTI";
      76             :   } else {
      77      518872 :     std::size_t dash=type.find("-FAST"); // We must remove the fast label
      78     1037744 :     ftype=type.substr(0,dash);
      79             :   }
      80     1037754 :   plumed_massert( check(ftype), "metric " + ftype + " does not exist" );
      81      518877 :   ReferenceConfigurationOptions ro( type );
      82             : // put immediately the result in a safe pointer
      83      518877 :   std::unique_ptr<ReferenceConfiguration> conf( m[ftype]( ro ) );
      84             : // try conversion
      85         134 :   T*ptr=dynamic_cast<T*>( conf.get() );
      86             : // if this throws, the unique_ptr conf is deleted.
      87             : // Notice that with the original version of the code (2.4) an error here
      88             : // would have lead to a memory leak.
      89      518877 :   if(!ptr ) plumed_merror( type + " metric is not valid in this context");
      90             : // release ownership in order to transfer it to returned pointer
      91             :   conf.release();
      92             : // notice that I should pass ptr here rather than conf.release(),
      93             : // since the type is different
      94      518877 :   return std::unique_ptr<T>(ptr);
      95             : }
      96             : 
      97             : template <class T>
      98      518821 : std::unique_ptr<T> MetricRegister::create( const std::string& type, const PDB& pdb ) {
      99             :   std::string rtype;
     100      518821 :   if( type.length()==0 ) {
     101          20 :     rtype=pdb.getMtype();
     102          10 :     plumed_massert(rtype.length()>0, "TYPE not specified in pdb input file");
     103             :   } else {
     104             :     rtype=type;
     105             :   }
     106      518821 :   std::unique_ptr<T> confout( create<T>( rtype ) );
     107      518821 :   confout->read( pdb );
     108      518817 :   return confout;
     109             : }
     110             : 
     111             : }
     112             : #endif