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     1613254 :   ~DataFetchingObjectTyped() {}
      41             :   void setData( const std::string& key, const std::string& type, const TypesafePtr & outval ) override;
      42             :   void finishDataGrab() override;
      43             : };
      44             : 
      45      806627 : std::unique_ptr<DataFetchingObject> DataFetchingObject::create(unsigned n, PlumedMain& p) {
      46      806627 :   if(n==sizeof(double)) {
      47      806626 :     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             :   std::string pp;
      52           0 :   Tools::convert(n,pp);
      53           0 :   plumed_merror("cannot create an MD interface with sizeof(real)=="+ pp);
      54             : }
      55             : 
      56      806627 : DataFetchingObject::DataFetchingObject(PlumedMain&p):
      57      806627 :   plumed(p) {
      58      806627 : }
      59             : 
      60      258765 : bool DataFetchingObject::activate() const {
      61      259405 :   for(unsigned j=0; j<myactions.size(); ++j) {
      62         640 :     myactions[j]->activate();
      63             :   }
      64      258765 :   if( myactions.size()>0 ) {
      65          20 :     return true;
      66             :   }
      67             :   return false;
      68             : }
      69             : 
      70         128 : ActionWithValue* DataFetchingObject::findAction( const ActionSet& a, const std::string& key ) {
      71         128 :   std::string aname = key;
      72         128 :   std::size_t dot = key.find(".");
      73         128 :   if( dot!=std::string::npos ) {
      74           0 :     aname = key.substr(0,dot);
      75             :   }
      76         256 :   return a.selectWithLabel<ActionWithValue*>( aname );
      77             : }
      78             : 
      79          64 : void DataFetchingObject::get_rank( const ActionSet& a, const std::string& key, const std::string& type, const TypesafePtr & dims ) {
      80          64 :   plumed_assert( Tools::getWords(key,"\t\n ,").size()==1 );
      81          64 :   plumed_massert( key.find("*")==std::string::npos, "cannot use wildcards in python interface");
      82             : 
      83             :   // Find the appropriate action and store value containing quantity of interest
      84          64 :   ActionWithValue* myv = findAction( a, key );
      85          64 :   Value* val = myv->copyOutput( key );
      86             : 
      87             :   // Now work out what we are returning for this action
      88          64 :   if( type=="" ) {
      89             :     // Return a single value in this case
      90          64 :     dims.set(long(1));
      91           0 :   } else if( type=="derivatives" ) {
      92           0 :     plumed_merror("not yet implemented");
      93           0 :   } else if( type=="forces" ) {
      94           0 :     plumed_merror("not yet implemented");
      95             :   } else {
      96           0 :     plumed_merror("invalid type specifier");
      97             :   }
      98          64 : }
      99             : 
     100           0 : void DataFetchingObject::get_shape( const ActionSet& a, const std::string& key, const std::string& type, const TypesafePtr & dims ) {
     101           0 :   plumed_assert( Tools::getWords(key,"\t\n ,").size()==1 );
     102           0 :   plumed_massert( key.find("*")==std::string::npos, "cannot use wildcards in python interface");
     103             : 
     104             :   // Find the appropriate action and store value containing quantity of interest
     105           0 :   ActionWithValue* myv = findAction( a, key );
     106           0 :   Value* val = myv->copyOutput( key );
     107             : 
     108             :   // Now work out what we are returning for this action
     109           0 :   if( type=="" ) {
     110             :     // Return a single value in this case
     111           0 :     dims.set(long(1));
     112           0 :   } else if( type=="derivatives" ) {
     113           0 :     plumed_merror("not yet implemented");
     114           0 :   } else if( type=="forces" ) {
     115           0 :     plumed_merror("not yet implemented");
     116             :   } else {
     117           0 :     plumed_merror("invalid type specifier");
     118             :   }
     119           0 : }
     120             : 
     121             : template <class T>
     122      806627 : DataFetchingObjectTyped<T>::DataFetchingObjectTyped(PlumedMain&p):
     123      806627 :   DataFetchingObject(p) {
     124      806627 : }
     125             : 
     126             : template <class T>
     127          64 : void DataFetchingObjectTyped<T>::setData( const std::string& key, const std::string& type, const TypesafePtr & outval ) {
     128          64 :   plumed_assert( Tools::getWords(key,"\t\n ,").size()==1 );
     129          64 :   plumed_massert( key.find("*")==std::string::npos, "cannot use wildcards in python interface");
     130         128 :   plumed_massert( !data.count(key + " " + type), "already collecting this data elsewhere");
     131             :   // Add the space to store the data to the data map
     132          64 :   T* f=outval.get<T*>();
     133         128 :   data.insert(std::pair<std::string,TypesafePtr>(key + " " + type,f));
     134             : 
     135             :   // Find the appropriate action and store value containing quantity of interest
     136          64 :   ActionWithValue* myv = DataFetchingObject::findAction( plumed.getActionSet(), key );
     137             :   // Store the action if not already stored
     138             :   bool found=false;
     139        1056 :   for(const auto & p : myactions) {
     140         992 :     if( p->getLabel()==myv->getLabel() ) {
     141             :       found=true;
     142             :       break;
     143             :     }
     144             :   }
     145          64 :   if( !found ) {
     146          64 :     myactions.push_back( myv );
     147             :   }
     148             :   // Store the value
     149          64 :   myvalues.push_back( myv->copyOutput( key ) );
     150          64 : }
     151             : 
     152             : template <class T>
     153      256378 : void DataFetchingObjectTyped<T>::finishDataGrab() {
     154             :   // Run over all values and collect data
     155      257018 :   for(const auto & p : myvalues ) {
     156        1280 :     auto val=data.find(p->getName() + " ");
     157        1280 :     if( data.find(p->getName() + " ")!=data.end() ) {
     158         640 :       val->second.set(static_cast<T>( p->get() ));
     159             :     }
     160        1280 :     if( data.find(p->getName() + " derivatives")!=data.end() ) {
     161           0 :       plumed_merror("not implemented yet");
     162             :     }
     163        1280 :     if( data.find(p->getName() + " forces")!=data.end() ) {
     164           0 :       plumed_merror("not implemented yet");
     165             :     }
     166             :   }
     167      256378 : }
     168             : 
     169             : }
     170             :