Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2017-2023 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             : #include "DataFetchingObject.h"
      23             : #include "PlumedMain.h"
      24             : #include "ActionSet.h"
      25             : #include "Action.h"
      26             : #include "ActionWithValue.h"
      27             : #include "Value.h"
      28             : #include "tools/Tools.h"
      29             : #include "tools/TypesafePtr.h"
      30             : 
      31             : namespace PLMD {
      32             : 
      33             : template <class T>
      34             : class DataFetchingObjectTyped : public DataFetchingObject {
      35             : private:
      36             : /// A map containing the data we are grabbing
      37             :   std::map<std::string,TypesafePtr> data;
      38             : public:
      39             :   explicit DataFetchingObjectTyped(PlumedMain&plumed);
      40      810350 :   ~DataFetchingObjectTyped() {}
      41             :   void setData( const std::string& key, const std::string& type, const TypesafePtr & outval ) override;
      42             :   void finishDataGrab() override;
      43             : };
      44             : 
      45      405175 : std::unique_ptr<DataFetchingObject> DataFetchingObject::create(unsigned n, PlumedMain& p) {
      46      405175 :   if(n==sizeof(double)) {
      47      405174 :     return Tools::make_unique<DataFetchingObjectTyped<double>>(p);
      48           1 :   } else  if(n==sizeof(float)) {
      49           1 :     return Tools::make_unique<DataFetchingObjectTyped<float>>(p);
      50             :   }
      51           0 :   std::string pp; Tools::convert(n,pp);
      52           0 :   plumed_merror("cannot create an MD interface with sizeof(real)=="+ pp);
      53             : }
      54             : 
      55      405175 : DataFetchingObject::DataFetchingObject(PlumedMain&p):
      56      405175 :   plumed(p)
      57             : {
      58      405175 : }
      59             : 
      60      248113 : bool DataFetchingObject::activate() const {
      61      248753 :   for(unsigned j=0; j<myactions.size(); ++j) myactions[j]->activate();
      62      248113 :   if( myactions.size()>0 ) return true;
      63             :   return false;
      64             : }
      65             : 
      66         128 : ActionWithValue* DataFetchingObject::findAction( const ActionSet& a, const std::string& key ) {
      67         128 :   std::string aname = key; std::size_t dot = key.find(".");
      68         128 :   if( dot!=std::string::npos ) aname = key.substr(0,dot);
      69         256 :   return a.selectWithLabel<ActionWithValue*>( aname );
      70             : }
      71             : 
      72          64 : void DataFetchingObject::get_rank( const ActionSet& a, const std::string& key, const std::string& type, const TypesafePtr & dims ) {
      73          64 :   plumed_assert( Tools::getWords(key,"\t\n ,").size()==1 );
      74          64 :   plumed_massert( key.find("*")==std::string::npos, "cannot use wildcards in python interface");
      75             : 
      76             :   // Find the appropriate action and store value containing quantity of interest
      77          64 :   ActionWithValue* myv = findAction( a, key );
      78          64 :   Value* val = myv->copyOutput( key );
      79             : 
      80             :   // Now work out what we are returning for this action
      81          64 :   if( type=="" ) {
      82             :     // Return a single value in this case
      83          64 :     dims.set(long(1));
      84           0 :   } else if( type=="derivatives" ) {
      85           0 :     plumed_merror("not yet implemented");
      86           0 :   } else if( type=="forces" ) {
      87           0 :     plumed_merror("not yet implemented");
      88             :   } else {
      89           0 :     plumed_merror("invalid type specifier");
      90             :   }
      91          64 : }
      92             : 
      93           0 : void DataFetchingObject::get_shape( const ActionSet& a, const std::string& key, const std::string& type, const TypesafePtr & dims ) {
      94           0 :   plumed_assert( Tools::getWords(key,"\t\n ,").size()==1 );
      95           0 :   plumed_massert( key.find("*")==std::string::npos, "cannot use wildcards in python interface");
      96             : 
      97             :   // Find the appropriate action and store value containing quantity of interest
      98           0 :   ActionWithValue* myv = findAction( a, key );
      99           0 :   Value* val = myv->copyOutput( key );
     100             : 
     101             :   // Now work out what we are returning for this action
     102           0 :   if( type=="" ) {
     103             :     // Return a single value in this case
     104           0 :     dims.set(long(1));
     105           0 :   } else if( type=="derivatives" ) {
     106           0 :     plumed_merror("not yet implemented");
     107           0 :   } else if( type=="forces" ) {
     108           0 :     plumed_merror("not yet implemented");
     109             :   } else {
     110           0 :     plumed_merror("invalid type specifier");
     111             :   }
     112           0 : }
     113             : 
     114             : template <class T>
     115      405175 : DataFetchingObjectTyped<T>::DataFetchingObjectTyped(PlumedMain&p):
     116      405175 :   DataFetchingObject(p)
     117             : {
     118      405175 : }
     119             : 
     120             : template <class T>
     121          64 : void DataFetchingObjectTyped<T>::setData( const std::string& key, const std::string& type, const TypesafePtr & outval ) {
     122          64 :   plumed_assert( Tools::getWords(key,"\t\n ,").size()==1 );
     123          64 :   plumed_massert( key.find("*")==std::string::npos, "cannot use wildcards in python interface");
     124         128 :   plumed_massert( !data.count(key + " " + type), "already collecting this data elsewhere");
     125             :   // Add the space to store the data to the data map
     126          64 :   T* f=outval.get<T*>();
     127         128 :   data.insert(std::pair<std::string,TypesafePtr>(key + " " + type,f));
     128             : 
     129             :   // Find the appropriate action and store value containing quantity of interest
     130          64 :   ActionWithValue* myv = DataFetchingObject::findAction( plumed.getActionSet(), key );
     131             :   // Store the action if not already stored
     132             :   bool found=false;
     133        1056 :   for(const auto & p : myactions) {
     134         992 :     if( p->getLabel()==myv->getLabel() ) { found=true; break; }
     135             :   }
     136          64 :   if( !found ) myactions.push_back( myv );
     137             :   // Store the value
     138          64 :   myvalues.push_back( myv->copyOutput( key ) );
     139          64 : }
     140             : 
     141             : template <class T>
     142      245726 : void DataFetchingObjectTyped<T>::finishDataGrab() {
     143             :   // Run over all values and collect data
     144      246366 :   for(const auto & p : myvalues ) {
     145        1280 :     auto val=data.find(p->getName() + " ");
     146        1280 :     if( data.find(p->getName() + " ")!=data.end() ) {
     147         640 :       val->second.set(static_cast<T>( p->get() ));
     148             :     }
     149        1280 :     if( data.find(p->getName() + " derivatives")!=data.end() ) {
     150           0 :       plumed_merror("not implemented yet");
     151             :     }
     152        1280 :     if( data.find(p->getName() + " forces")!=data.end() ) {
     153           0 :       plumed_merror("not implemented yet");
     154             :     }
     155             :   }
     156      245726 : }
     157             : 
     158             : }
     159             :