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C++ plumed_assert函数代码示例

原作者: [db:作者] 来自: [db:来源] 收藏 邀请

本文整理汇总了C++中plumed_assert函数的典型用法代码示例。如果您正苦于以下问题:C++ plumed_assert函数的具体用法?C++ plumed_assert怎么用?C++ plumed_assert使用的例子?那么恭喜您, 这里精选的函数代码示例或许可以为您提供帮助。



在下文中一共展示了plumed_assert函数的20个代码示例,这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞,您的评价将有助于我们的系统推荐出更棒的C++代码示例。

示例1: plumed_assert

void InterpolateBicubic::set_table( const std::vector<Value>& ff ){
  plumed_assert( getNumberOfSplinePoints()==ff.size() ); 
  plumed_assert( ff[0].getNumberOfDerivatives()==2 );

  dcross=0.0; unsigned iplus, iminus;
  for(unsigned i=1;i<np[0]-1;++i){
      iplus=(i+1)*stride[0]; iminus=(i-1)*stride[0];
      for(unsigned j=1;j<np[1]-1;++j){
          dcross(i,j) = ( ff[iplus+j+1].get() + ff[iminus+j-1].get() - ff[iplus+j-1].get() - ff[iminus+j+1].get() ) /
                          getCrossTermDenominator( i, j );
      }
  } 

  double d1, d2; Matrix<double> tc(4,4);
  std::vector<double> y(4), dy1(4), dy2(4), d2y12(4);

  unsigned pij=0; unsigned ipos;
  for (unsigned i=0;i<np[0]-1;++i){
      ipos=i*stride[0]; d1 = getPointSpacing( 0, i );    
      for (unsigned j=0; j<np[1]-1;++j){
         d2 = getPointSpacing( 1, j );                   
         y[0] = ff[ipos+j].get(); y[1] = ff[ipos+stride[0]+j].get(); y[2] = ff[ipos+stride[0]+j+1].get(); y[3] = ff[ipos+j+1].get();
         dy1[0] = ff[ipos+j].getDerivative(0); dy1[1] = ff[ipos+stride[0]+j].getDerivative(0); 
         dy1[2] = ff[ipos+stride[0]+j+1].getDerivative(0); dy1[3] = ff[ipos+j+1].getDerivative(0);
         dy2[0] = ff[ipos+j].getDerivative(1); dy2[1] = ff[ipos+stride[0]+j].getDerivative(1); 
         dy2[2] = ff[ipos+stride[0]+j+1].getDerivative(1); dy2[3] = ff[ipos+j+1].getDerivative(1);
         d2y12[0] = dcross( i, j ); d2y12[1] = dcross( i+1, j ); d2y12[2] = dcross( i+1, j+1 ); d2y12[3] = dcross( i, j+1 );
         IBicCoeff( y, dy1, dy2, d2y12, d1, d2, tc);

         pij=( ipos+j )*16;
         for(unsigned k=0; k<4; ++k){ for(unsigned n=0; n<4; ++n){ clist[pij++]=tc(k,n); } }
      }
  }
}
开发者ID:GaganDhanoa,项目名称:plumed2,代码行数:34,代码来源:CubicInterpolation.cpp


示例2: addDependency

void ActionWithInputVessel::readArgument( const std::string& type ) {
  std::string mlab;
  if( keywords.exists("DATA") && type!="grid" ) parse("DATA",mlab);
  ActionWithVessel* mves= plumed.getActionSet().selectWithLabel<ActionWithVessel*>(mlab);
  if(!mves) error("action labelled " +  mlab + " does not exist or does not have vessels");
  addDependency(mves);

  ActionWithValue* aval=dynamic_cast<ActionWithValue*>( this );
  if(aval) {
    if( aval->checkNumericalDerivatives() ) {
      ActionWithValue* aval2=dynamic_cast<ActionWithValue*>( mves );
      plumed_assert( aval2 ); aval2->useNumericalDerivatives();
    }
  }

  if( type=="bridge" ) {
    ActionWithVessel* aves=dynamic_cast<ActionWithVessel*>( this );
    plumed_assert(aves); myBridgeVessel = mves->addBridgingVessel( aves );
    arguments = dynamic_cast<Vessel*>( myBridgeVessel );
  } else  if( type=="store" ) {
    arguments = dynamic_cast<Vessel*>( mves->buildDataStashes( NULL ) );
  } else {
    plumed_error();
  }
}
开发者ID:BingqingCheng,项目名称:plumed2,代码行数:25,代码来源:ActionWithInputVessel.cpp


示例3: plumed_assert

void ActionWithVessel::addTaskToList( const unsigned& taskCode ){
  plumed_assert( functions.size()==0 );  // We cannot add more tasks after vessels added
  indexOfTaskInFullList.push_back( fullTaskList.size() );
  fullTaskList.push_back( taskCode ); partialTaskList.push_back( taskCode ); 
  taskFlags.push_back(0); nactive_tasks = fullTaskList.size();
  plumed_assert( partialTaskList.size()==nactive_tasks && indexOfTaskInFullList.size()==nactive_tasks && taskFlags.size()==nactive_tasks );
}
开发者ID:apoma,项目名称:plumed2,代码行数:7,代码来源:ActionWithVessel.cpp


示例4: plumed_assert

void PlumedMain::readInputWords(const std::vector<std::string> & words) {
  plumed_assert(initialized);
  if(words.empty())return;
  else if(words[0]=="ENDPLUMED") return;
  else if(words[0]=="_SET_SUFFIX") {
    plumed_assert(words.size()==2);
    setSuffix(words[1]);
  } else {
    std::vector<std::string> interpreted(words);
    Tools::interpretLabel(interpreted);
    Action* action=actionRegister().create(ActionOptions(*this,interpreted));
    if(!action) {
      log<<"ERROR\n";
      log<<"I cannot understand line:";
      for(unsigned i=0; i<interpreted.size(); ++i) log<<" "<<interpreted[i];
      log<<"\n";
      log.flush();
      plumed_merror("I cannot understand line " + interpreted[0] + " " + interpreted[1]);
    };
    action->checkRead();
    actionSet.push_back(action);
  };

  pilots=actionSet.select<ActionPilot*>();
}
开发者ID:JFDama,项目名称:plumed2,代码行数:25,代码来源:PlumedMain.cpp


示例5: plumed_assert

void LinkCells::buildCellLists( const std::vector<Vector>& pos, const std::vector<unsigned>& indices, const Pbc& pbc ){
  plumed_assert( cutoffwasset && pos.size()==indices.size() );

  // Must be able to check that pbcs are not nonsensical in some way?? -- GAT

  // Setup the pbc object by copying it from action
  mypbc.setBox( pbc.getBox() );

  // Setup the lists
  if( pos.size()!=allcells.size() ){ 
    allcells.resize( pos.size() ); lcell_lists.resize( pos.size() ); 
  }

   {
// This is the reciprocal lattice
// notice that reciprocal.getRow(0) is a vector that is orthogonal to b and c
// This allows to use linked cells in non orthorhomic boxes
     Tensor reciprocal(transpose(mypbc.getInvBox()));
     ncells[0] = std::floor( 1.0/ reciprocal.getRow(0).modulo() / link_cutoff );
     if( ncells[0]==0 ) ncells[0]=1;
     ncells[1] = std::floor( 1.0/ reciprocal.getRow(1).modulo() / link_cutoff );
     if( ncells[1]==0 ) ncells[1]=1;
     ncells[2] = std::floor( 1.0/ reciprocal.getRow(2).modulo() / link_cutoff );
     if( ncells[2]==0 ) ncells[2]=1;
  }
  // Setup the strides
  nstride[0]=1; nstride[1]=ncells[0]; nstride[2]=ncells[0]*ncells[1];

  // Setup the storage for link cells
  unsigned ncellstot=ncells[0]*ncells[1]*ncells[2];
  if( lcell_tots.size()!=ncellstot ){
      lcell_tots.resize( ncellstot ); lcell_starts.resize( ncellstot );
  }
  // Clear nlcells
  for(unsigned i=0;i<ncellstot;++i) lcell_tots[i]=0;
  // Clear allcells
  allcells.assign( allcells.size(), 0 );

  // Find out what cell everyone is in
  unsigned rank=comm.Get_rank(), size=comm.Get_size();
  for(unsigned i=rank;i<pos.size();i+=size){
      allcells[i]=findCell( pos[i] );
      lcell_tots[allcells[i]]++;
  }
  // And gather all this information on every node
  comm.Sum( allcells ); comm.Sum( lcell_tots );

  // Now prepare the link cell lists
  unsigned tot=0;
  for(unsigned i=0;i<lcell_tots.size();++i){ lcell_starts[i]=tot; tot+=lcell_tots[i]; lcell_tots[i]=0; }
  plumed_assert( tot==pos.size() );

  // And setup the link cells properly
  for(unsigned j=0;j<pos.size();++j){
      unsigned myind = lcell_starts[ allcells[j] ] + lcell_tots[ allcells[j] ];
      lcell_lists[ myind ] = indices[j];
      lcell_tots[allcells[j]]++;
  }
}
开发者ID:GaganDhanoa,项目名称:plumed2,代码行数:59,代码来源:LinkCells.cpp


示例6: getAction

void BridgeVessel::completeNumericalDerivatives(){
  unsigned nextra = myOutputAction->getNumberOfDerivatives() - getAction()->getNumberOfDerivatives();
  Matrix<double> tmpder( myOutputValues->getNumberOfComponents(), nextra );
  ActionWithVessel* vval=dynamic_cast<ActionWithVessel*>( myOutputAction );
  for(unsigned i=0;i<nextra;++i){
      vval->bridgeVariable=i; getAction()->calculate();
      for(int j=0;j<myOutputValues->getNumberOfComponents();++j) tmpder(j,i) = myOutputValues->getOutputQuantity(j);
  }
  vval->bridgeVariable=nextra; getAction()->calculate(); 
  plumed_assert( inum==mynumerical_values.size() ); inum=0;  // Reset inum now that we have finished calling calculate
  std::vector<double> base( myOutputValues->getNumberOfComponents() );
  for(int j=0;j<myOutputValues->getNumberOfComponents();++j) base[j] = myOutputValues->getOutputQuantity(j);

  const double delta=sqrt(epsilon);
  ActionAtomistic* aa=dynamic_cast<ActionAtomistic*>( getAction() );
  unsigned nvals=myOutputValues->getNumberOfComponents();
  for(unsigned j=0;j<nvals;++j) ( myOutputValues->copyOutput(j) )->clearDerivatives();   

  if( aa ){
      ActionWithArguments* aarg=dynamic_cast<ActionWithArguments*>( getAction() );
      plumed_assert( !aarg ); Tensor box=aa->getBox(); 
      unsigned natoms=aa->getNumberOfAtoms();
      for(unsigned j=0;j<nvals;++j){
          double ref=( myOutputValues->copyOutput(j) )->get();
          if( ( myOutputValues->copyOutput(j) )->getNumberOfDerivatives()>0 ){
              for(unsigned i=0;i<3*natoms;++i){
                  double d=( mynumerical_values[i*nvals+j] - ref)/delta;
                  ( myOutputValues->copyOutput(j) )->addDerivative(i,d);
              }
              Tensor virial;
              for(int i=0;i<3;i++) for(int k=0;k<3;k++){
                 virial(i,k)=( mynumerical_values[ nvals*(3*natoms + 3*i + k) + j ]-ref)/delta;
              }
              virial=-matmul(box.transpose(),virial);
              for(int i=0;i<3;i++) for(int k=0;k<3;k++) ( myOutputValues->copyOutput(j) )->addDerivative(3*natoms+3*k+i,virial(k,i));
          }
      }
  } else {
      plumed_merror("not implemented or tested yet");
//      unsigned nder=myOutputAction->getNumberOfDerivatives();
//      for(unsigned j=0;j<nvals;++j){
//          double ref=( myOutputValues->copyOutput(j) )->get();
//              for(unsigned i=0;i<nder;++i){
//                  double d=( mynumerical_values[i*nvals+j] - ref)/delta;
//                  ( myOutputValues->copyOutput(j) )->addDerivative(i,d);
//              }
//          }
//      }
  }
  // Add the derivatives wrt to the local quantities we are working with
  for(unsigned j=0;j<nvals;++j){
     unsigned k=0;
     for(unsigned i=getAction()->getNumberOfDerivatives();i<myOutputAction->getNumberOfDerivatives();++i){
        ( myOutputValues->copyOutput(j) )->addDerivative( i, (tmpder(j,k)-base[j])/sqrt(epsilon) ); k++;
     }
  }
}
开发者ID:OndrejMarsalek,项目名称:plumed2,代码行数:57,代码来源:BridgeVessel.cpp


示例7: wasSet

MultiReferenceBase::MultiReferenceBase( const std::string& type, const bool& checksoff ):
  wasSet(false),
  skipchecks(checksoff),
  mtype(type)
{
  if(checksoff) plumed_assert( mtype.length()==0 );
}
开发者ID:epfl-cosmo,项目名称:plumed2,代码行数:7,代码来源:MultiReferenceBase.cpp


示例8: Action

ManyRestraintsBase::ManyRestraintsBase(const ActionOptions& ao):
    Action(ao),
    ActionWithValue(ao),
    ActionPilot(ao),
    ActionWithVessel(ao),
    ActionWithInputVessel(ao)
{
    // Read in the vessel we are action on
    readArgument("bridge");
    aves=dynamic_cast<ActionWithVessel*>( getDependencies()[0] );

    plumed_assert( getDependencies().size()==1 && aves );
    log.printf("  adding restraints on variables calculated by %s action with label %s\n",
               aves->getName().c_str(),aves->getLabel().c_str());

    // Add a task list in order to avoid problems
    for(unsigned i=0; i<aves->getFullNumberOfTasks(); ++i) addTaskToList( aves->getTaskCode(i) );
    // And turn on the derivatives (note problems here because of ActionWithValue)
    turnOnDerivatives();
    needsDerivatives();

    // Now create the vessel
    std::string fake_input="LABEL=bias";
    addVessel( "SUM", fake_input, 0 );
    readVesselKeywords();
}
开发者ID:edoardob90,项目名称:plumed2,代码行数:26,代码来源:ManyRestraintsBase.cpp


示例9: plumed_assert

OFile& OFile::rewind() {
// we use here "hard" rewind, which means close/reopen
// the reason is that normal rewind does not work when in append mode
// moreover, we can take a backup of the file
  plumed_assert(fp);
  clearFields();
  if(gzfp) {
#ifdef __PLUMED_HAS_ZLIB
    gzclose((gzFile)gzfp);
#endif
  } else fclose(fp);
  if(!comm || comm->Get_rank()==0) {
    std::string fname=this->path;
    size_t found=fname.find_last_of("/\\");
    std::string directory=fname.substr(0,found+1);
    std::string file=fname.substr(found+1);
    std::string backup=directory+backstring +".last."+file;
    int check=rename(fname.c_str(),backup.c_str());
    plumed_massert(check==0,"renaming "+fname+" into "+backup+" failed for reason: "+strerror(errno));
  }
  if(gzfp) {
#ifdef __PLUMED_HAS_ZLIB
    gzfp=(void*)gzopen(const_cast<char*>(this->path.c_str()),"w9");
#endif
  } else fp=std::fopen(const_cast<char*>(path.c_str()),"w");
  return *this;
}
开发者ID:BingqingCheng,项目名称:plumed2,代码行数:27,代码来源:OFile.cpp


示例10: plumed_assert

void Stopwatch::Watch::pause() {
  plumed_assert(running>0);
  running--;
  if(running!=0) return;
  auto t=std::chrono::duration_cast<std::chrono::nanoseconds>(std::chrono::high_resolution_clock::now()-lastStart);
  lap+=t.count();
}
开发者ID:JFDama,项目名称:plumed2,代码行数:7,代码来源:Stopwatch.cpp


示例11: plumed_assert

void ActionWithVessel::readVesselKeywords(){
  // Set maxderivatives if it is too big
  if( maxderivatives>getNumberOfDerivatives() ) maxderivatives=getNumberOfDerivatives();

  // Loop over all keywords find the vessels and create appropriate functions
  for(unsigned i=0;i<keywords.size();++i){
      std::string thiskey,input; thiskey=keywords.getKeyword(i);
      // Check if this is a key for a vessel
      if( vesselRegister().check(thiskey) ){
          plumed_assert( keywords.style(thiskey,"vessel") );
          bool dothis=false; parseFlag(thiskey,dothis);
          if(dothis) addVessel( thiskey, input );

          parse(thiskey,input);
          if(input.size()!=0){ 
                addVessel( thiskey, input );
          } else {
             for(unsigned i=1;;++i){
                if( !parseNumbered(thiskey,i,input) ) break;
                std::string ss; Tools::convert(i,ss);
                addVessel( thiskey, input, i ); 
                input.clear();
             } 
          }
      }
  }

  // Make sure all vessels have had been resized at start
  if( functions.size()>0 ) resizeFunctions();
}
开发者ID:yongwangCPH,项目名称:plumed2,代码行数:30,代码来源:ActionWithVessel.cpp


示例12: plumed_assert

void Action::registerKeywords( Keywords& keys ) {
  plumed_assert( keys.size()==0 );
  keys.add( "hidden", "LABEL", "a label for the action so that its output can be referenced in the input to other actions.  Actions with scalar output are referenced using their label only.  Actions with vector output must have a separate label for every component.  Individual componets are then refered to using label.component" );
  keys.reserve("optional","UPDATE_FROM","Only update this action from this time");
  keys.reserve("optional","UPDATE_UNTIL","Only update this action until this time");
  keys.reserve("optional","RESTART","allows per-action setting of restart (YES/NO/AUTO)");
}
开发者ID:BingqingCheng,项目名称:plumed2,代码行数:7,代码来源:Action.cpp


示例13: plumed_assert

void MultiColvarBase::activateIndexes( const unsigned& istart, const unsigned& number, const std::vector<unsigned>& indexes ){
  plumed_assert( number>0 );
  for(unsigned i=0;i<number-9;i+=3){
      plumed_dbg_assert( indexes[istart+i]%3==0 ); unsigned iatom=indexes[istart+i]/3; 
      atoms_with_derivatives.activate( iatom ); 
  }
}
开发者ID:whitead,项目名称:plumed2,代码行数:7,代码来源:MultiColvarBase.cpp


示例14: incluster

void ClusterWithSurface::retrieveAtomsInCluster( const unsigned& clust, std::vector<unsigned>& myatoms ) const {
  std::vector<unsigned> tmpat; myclusters->retrieveAtomsInCluster( clust, tmpat );

  // Prevent double counting
  std::vector<bool> incluster( getNumberOfNodes(), false );
  for(unsigned i=0;i<tmpat.size();++i) incluster[tmpat[i]]=true;

  // Find the atoms in the the clusters
  std::vector<bool> surface_atom( getNumberOfNodes(), false ); 
  for(unsigned i=0;i<tmpat.size();++i){
      for(unsigned j=0;j<getNumberOfNodes();++j){
         if( incluster[j] ) continue;
         double dist2=getSeparation( getPosition(tmpat[i]), getPosition(j) ).modulo2();
         if( dist2<rcut_surf2 ){ surface_atom[j]=true; }
      }
  }
  unsigned nsurf_at=0; 
  for(unsigned j=0;j<getNumberOfNodes();++j){
     if( surface_atom[j] ) nsurf_at++; 
  }
  myatoms.resize( nsurf_at + tmpat.size() );
  for(unsigned i=0;i<tmpat.size();++i) myatoms[i]=tmpat[i];
  unsigned nn=tmpat.size();
  for(unsigned j=0;j<getNumberOfNodes();++j){
      if( surface_atom[j] ){ myatoms[nn]=j; nn++; }
  }
  plumed_assert( nn==myatoms.size() );
}
开发者ID:edoardob90,项目名称:plumed2,代码行数:28,代码来源:ClusterWithSurface.cpp


示例15: plumed_massert

void HistogramBead::generateBins( const std::string& params, std::vector<std::string>& bins ) {
  std::vector<std::string> data=Tools::getWords(params);
  plumed_massert(data.size()>=1,"There is no input for this keyword");

  std::string name=data[0];

  unsigned nbins; std::vector<double> range(2); std::string smear;
  bool found_nb=Tools::parse(data,"NBINS",nbins);
  plumed_massert(found_nb,"Number of bins in histogram not found");
  bool found_r=Tools::parse(data,"LOWER",range[0]);
  plumed_massert(found_r,"Lower bound for histogram not specified");
  found_r=Tools::parse(data,"UPPER",range[1]);
  plumed_massert(found_r,"Upper bound for histogram not specified");
  plumed_massert(range[0]<range[1],"Range specification is dubious");
  bool found_b=Tools::parse(data,"SMEAR",smear);
  if(!found_b) { Tools::convert(0.5,smear); }

  std::string lb,ub; double delr = ( range[1]-range[0] ) / static_cast<double>( nbins );
  for(unsigned i=0; i<nbins; ++i) {
    Tools::convert( range[0]+i*delr, lb );
    Tools::convert( range[0]+(i+1)*delr, ub );
    bins.push_back( name + " " +  "LOWER=" + lb + " " + "UPPER=" + ub + " " + "SMEAR=" + smear );
  }
  plumed_assert(bins.size()==nbins);
}
开发者ID:JFDama,项目名称:plumed2,代码行数:25,代码来源:HistogramBead.cpp


示例16: moveReferenceArguments

void ReferenceArguments::setReferenceArguments( const std::vector<double>& arg_vals, const std::vector<double>& sigma ) {
  moveReferenceArguments( arg_vals );

  if( hasmetric ) {
    unsigned k=0;
    for(unsigned i=0; i<reference_args.size(); ++i) {
      for(unsigned j=i; j<reference_args.size(); ++j) {
        metric(i,j)=metric(j,i)=sigma[k]; k++;
      }
    }
    plumed_assert( k==sigma.size() );
  } else {
    plumed_assert( reference_args.size()==sigma.size() );
    for(unsigned i=0; i<reference_args.size(); ++i) weights[i]=sigma[i];
  }
}
开发者ID:BingqingCheng,项目名称:plumed2,代码行数:16,代码来源:ReferenceArguments.cpp


示例17: plumed_assert

void MultiReferenceBase::getAtomAndArgumentRequirements( std::vector<AtomNumber>& atoms, std::vector<std::string>& args ) {
  plumed_assert( atoms.size()==0 && args.size()==0 );
  for(unsigned i=0; i<frames.size(); ++i) {
    frames[i]->getAtomRequests( atoms );
    frames[i]->getArgumentRequests( args );
  }
}
开发者ID:epfl-cosmo,项目名称:plumed2,代码行数:7,代码来源:MultiReferenceBase.cpp


示例18: StoreDataVessel

StoreCentralAtomsVessel::StoreCentralAtomsVessel( const vesselbase::VesselOptions& da ):
StoreDataVessel(da),
tmpdf(3)
{
  mycolv=dynamic_cast<MultiColvarBase*>( getAction() );
  plumed_assert( mycolv ); completeSetup( mycolv->getCentralAtomElementIndex(), 3 );
}
开发者ID:OndrejMarsalek,项目名称:plumed2,代码行数:7,代码来源:StoreCentralAtomsVessel.cpp


示例19: plumed_assert

void TargetDist::read( const std::vector<double>& targ, std::vector<Value*> ar ) {
  plumed_assert( targ.size()==ar.size() );

  target.resize( ar.size() ); args.resize( ar.size() );
  log.printf("  distance from this point in cv space : ");
  for(unsigned i=0; i<target.size(); ++i) { log.printf("%f ", targ[i]); target[i]=targ[i]; args[i]=ar[i]; }
  log.printf("\n");
}
开发者ID:BingqingCheng,项目名称:plumed2,代码行数:8,代码来源:TargetDist.cpp


示例20: plumed_assert

void MDAtomsTyped<T>::setp(void*pp){
  T*p=static_cast<T*>(pp);
  plumed_assert(stride==0 || stride==3);
  px=p;
  py=p+1;
  pz=p+2;
  stride=3;
}
开发者ID:apoma,项目名称:plumed2,代码行数:8,代码来源:MDAtoms.cpp



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