source: src/moleculelist.cpp@ db942e

/** \file MoleculeListClass.cpp
 * 
 * Function implementations for the class MoleculeListClass.
 * 
 */

#include "molecules.hpp"

/*********************************** Functions for class MoleculeListClass *************************/

/** Constructor for MoleculeListClass.
 */
MoleculeListClass::MoleculeListClass()
{
};

/** constructor for MoleculeListClass.
 * \param NumMolecules number of molecules to allocate for
 * \param NumAtoms number of atoms to allocate for
 */
MoleculeListClass::MoleculeListClass(int NumMolecules, int NumAtoms)
{
  ListOfMolecules = (molecule **) Malloc(sizeof(molecule *)*NumMolecules, "MoleculeListClass:MoleculeListClass: **ListOfMolecules");
  for (int i=0;i<NumMolecules;i++)
    ListOfMolecules[i] = NULL;
  NumberOfMolecules = NumMolecules;
  NumberOfTopAtoms = NumAtoms;
};


/** Destructor for MoleculeListClass.
 */
MoleculeListClass::~MoleculeListClass()
{
  cout << Verbose(3) << this << ": Freeing ListOfMolcules." << endl;
  for (int i=0;i<NumberOfMolecules;i++) {
    if (ListOfMolecules[i] != NULL) { // if NULL don't free
      cout << Verbose(4) << "ListOfMolecules: Freeing " << ListOfMolecules[i] << "." << endl;
      delete(ListOfMolecules[i]);
      ListOfMolecules[i] = NULL;
    }
  }
  cout << Verbose(4) << "Freeing ListOfMolecules." << endl;
  Free((void **)&ListOfMolecules, "MoleculeListClass:MoleculeListClass: **ListOfMolecules");
};

/** Compare whether two molecules are equal.
 * \param *a molecule one
 * \param *n molecule two
 * \return lexical value (-1, 0, +1)
 */
int MolCompare(const void *a, const void *b)
{
  int *aList = NULL, *bList = NULL;
  int Count, Counter, aCounter, bCounter;
  int flag;
  atom *aWalker = NULL;
  atom *bWalker = NULL;
  
  // sort each atom list and put the numbers into a list, then go through
  //cout << "Comparing fragment no. " << *(molecule **)a << " to " << *(molecule **)b << "." << endl;
  if ( (**(molecule **)a).AtomCount < (**(molecule **)b).AtomCount ) {
    return -1;
  } else { if ((**(molecule **)a).AtomCount > (**(molecule **)b).AtomCount)
    return +1;
    else {
      Count = (**(molecule **)a).AtomCount;
      aList = (int *) Malloc(sizeof(int)*Count, "MolCompare: *aList");
      bList = (int *) Malloc(sizeof(int)*Count, "MolCompare: *bList");
  
      // fill the lists
      aWalker = (**(molecule **)a).start;
      bWalker = (**(molecule **)b).start;
      Counter = 0;
      aCounter = 0;
      bCounter = 0;
      while ((aWalker->next != (**(molecule **)a).end) && (bWalker->next != (**(molecule **)b).end)) {
        aWalker = aWalker->next;
        bWalker = bWalker->next;
        if (aWalker->GetTrueFather() == NULL)
          aList[Counter] = Count + (aCounter++);
        else
          aList[Counter] = aWalker->GetTrueFather()->nr;
        if (bWalker->GetTrueFather() == NULL)
          bList[Counter] = Count + (bCounter++);
        else
          bList[Counter] = bWalker->GetTrueFather()->nr;
        Counter++;
      }
      // check if AtomCount was for real
      flag = 0;
      if ((aWalker->next == (**(molecule **)a).end) && (bWalker->next != (**(molecule **)b).end)) {
        flag = -1;
      } else {
        if ((aWalker->next != (**(molecule **)a).end) && (bWalker->next == (**(molecule **)b).end))
          flag = 1;
      }
      if (flag == 0) {
        // sort the lists
        gsl_heapsort(aList,Count, sizeof(int), CompareDoubles); 
        gsl_heapsort(bList,Count, sizeof(int), CompareDoubles);
        // compare the lists 
        
        flag = 0;
        for(int i=0;i<Count;i++) {
          if (aList[i] < bList[i]) {
            flag = -1;
          } else {
            if (aList[i] > bList[i])
              flag = 1;
          }
          if (flag != 0)
            break;
        }
      }
      Free((void **)&aList, "MolCompare: *aList");
      Free((void **)&bList, "MolCompare: *bList");
      return flag;
    }
  }
  return  -1;
};

/** Simple output of the pointers in ListOfMolecules.
 * \param *out output stream
 */
void MoleculeListClass::Output(ofstream *out)
{
  *out<< Verbose(1) << "MoleculeList: ";
  for (int i=0;i<NumberOfMolecules;i++)
    *out << ListOfMolecules[i] << "\t";
  *out << endl;
};

/** Writes a config file for each molecule in the given \a **FragmentList.
 * \param *out output stream for debugging
 * \param *configuration standard configuration to attach atoms in fragment molecule to.
 * \param *SortIndex Index to map from the BFS labeling to the sequence how of Ion_Type in the config
 * \return true - success (each file was written), false - something went wrong.
 */
bool MoleculeListClass::OutputConfigForListOfFragments(ofstream *out, config *configuration, int *SortIndex)
{
  ofstream outputFragment;
  char FragmentName[MAXSTRINGSIZE];
  char PathBackup[MAXSTRINGSIZE];
  bool result = true;
  bool intermediateResult = true;
  atom *Walker = NULL;
  vector BoxDimension;
  char *FragmentNumber;
  int FragmentCounter = 0;
  ofstream output;
  
  // store the fragments as config and as xyz
  for(int i=0;i<NumberOfMolecules;i++) {
    // save default path as it is changed for each fragment
    strcpy(PathBackup, configuration->GetDefaultPath());

    // correct periodic
    ListOfMolecules[i]->ScanForPeriodicCorrection(out);

    // output xyz file
    FragmentNumber = FixedDigitNumber(NumberOfMolecules, FragmentCounter++);
    sprintf(FragmentName, "%s/%s%s.conf.xyz", configuration->configpath, FRAGMENTPREFIX, FragmentNumber);
    outputFragment.open(FragmentName, ios::out);
    *out << Verbose(2) << "Saving bond fragment No. " << FragmentNumber << " as XYZ ...";
    if (intermediateResult = ListOfMolecules[i]->OutputXYZ(&outputFragment))
      *out << " done." << endl;
    else
      *out << " failed." << endl;
    result = result && intermediateResult;
    outputFragment.close();
    outputFragment.clear();

    *out << Verbose(2) << "Contained atoms: ";
    Walker = ListOfMolecules[i]->start;
    while (Walker->next != ListOfMolecules[i]->end) {
      Walker = Walker->next;
      *out << Walker->Name << " ";
    }
    *out << endl;
    // prepare output of config file
    sprintf(FragmentName, "%s/%s%s.conf", configuration->configpath, FRAGMENTPREFIX, FragmentNumber);
    outputFragment.open(FragmentName, ios::out);
    strcpy(PathBackup, configuration->configpath);
    sprintf(FragmentName, "%s/%s%s/", configuration->configpath, FRAGMENTPREFIX, FragmentNumber);
    
    // center on edge
    ListOfMolecules[i]->CenterEdge(out, &BoxDimension);
    ListOfMolecules[i]->SetBoxDimension(&BoxDimension);  // update Box of atoms by boundary
    int j = -1;
    for (int k=0;k<3;k++) {
      j += k+1;
      BoxDimension.x[k] = 5.;
      ListOfMolecules[i]->cell_size[j] += BoxDimension.x[k]*2.;
    }
    ListOfMolecules[i]->Translate(&BoxDimension);

    // also calculate necessary orbitals
    ListOfMolecules[i]->CountElements();  // this is a bugfix, atoms should should actually be added correctly to this fragment 
    ListOfMolecules[i]->CalculateOrbitals(*configuration);
    
    // change path in config
    configuration->SetDefaultPath(FragmentName);
    *out << Verbose(2) << "Saving bond fragment No. " << FragmentNumber << " as config ...";
    if (intermediateResult = configuration->Save(&outputFragment, ListOfMolecules[i]->elemente, ListOfMolecules[i]))
      *out << " done." << endl;
    else
      *out << " failed." << endl;
    // restore old config
    configuration->SetDefaultPath(PathBackup);
    
    result = result && intermediateResult;
    outputFragment.close();
    outputFragment.clear();
    Free((void **)&FragmentNumber, "MoleculeListClass::OutputConfigForListOfFragments: *FragmentNumber");
  }

  // open KeySet file
  sprintf(FragmentName, "%s/%s%s", configuration->configpath,  FRAGMENTPREFIX , KEYSETFILE);
  output.open(FragmentName, ios::out);
  *out << Verbose(2) << "Saving " << FRAGMENTPREFIX << " key sets of each subgraph ...";
  for(int j=0;j<NumberOfMolecules;j++) {
    Walker = ListOfMolecules[j]->start;
    while(Walker->next != ListOfMolecules[j]->end) {
      Walker = Walker->next;        
#ifdef ADDHYDROGEN
      if ((Walker->GetTrueFather() != NULL) && (Walker->type->Z != 1)) // if there is a real father, prints its index
#else
      if ((Walker->GetTrueFather() != NULL)) // if there is a real father, prints its index
#endif 
        output <<  Walker->GetTrueFather()->nr << "\t";
#ifdef ADDHYDROGEN
      else  // otherwise a -1 to indicate an added saturation hydrogen
        output << "-1\t";
#endif 
    }
    output << endl;
  }
  output.close();
  *out << " done." << endl;
  
  // printing final number
  *out << "Final number of fragments: " << FragmentCounter << "." << endl;
      
  return result;
};

/******************************************* Class MoleculeLeafClass ************************************************/

/** Constructor for MoleculeLeafClass root leaf.
 * \param *Up Leaf on upper level
 * \param *PreviousLeaf NULL - We are the first leaf on this level, otherwise points to previous in list
 */
//MoleculeLeafClass::MoleculeLeafClass(MoleculeLeafClass *Up = NULL, MoleculeLeafClass *Previous = NULL)
MoleculeLeafClass::MoleculeLeafClass(MoleculeLeafClass *PreviousLeaf = NULL)
{
//  if (Up != NULL)
//    if (Up->DownLeaf == NULL) // are we the first down leaf for the upper leaf?
//      Up->DownLeaf = this;
//  UpLeaf = Up;
//  DownLeaf = NULL;
  Leaf = NULL;
  previous = PreviousLeaf;
  if (previous != NULL) {
    MoleculeLeafClass *Walker = previous->next;
    previous->next = this;
    next = Walker;
  } else {
    next = NULL;
  }
};

/** Destructor for MoleculeLeafClass.
 */
MoleculeLeafClass::~MoleculeLeafClass()
{
//  if (DownLeaf != NULL) {// drop leaves further down
//    MoleculeLeafClass *Walker = DownLeaf;
//    MoleculeLeafClass *Next;
//    do {
//      Next = Walker->NextLeaf;
//      delete(Walker);
//      Walker = Next;
//    } while (Walker != NULL);
//    // Last Walker sets DownLeaf automatically to NULL
//  }
  // remove the leaf itself
  if (Leaf != NULL) {
    delete(Leaf);
    Leaf = NULL;
  }
  // remove this Leaf from level list
  if (previous != NULL)   
    previous->next = next;
//  } else { // we are first in list (connects to UpLeaf->DownLeaf)
//    if ((NextLeaf != NULL) && (NextLeaf->UpLeaf == NULL))
//      NextLeaf->UpLeaf = UpLeaf;  // either null as we are top level or the upleaf of the first node
//    if (UpLeaf != NULL)
//      UpLeaf->DownLeaf = NextLeaf;  // either null as we are only leaf or NextLeaf if we are just the first
//  }
//  UpLeaf = NULL;
  if (next != NULL) // are we last in list
    next->previous = previous;
  next = NULL;
  previous = NULL;
};

/** Adds \a molecule leaf to the tree.
 * \param *ptr ptr to molecule to be added
 * \param *Previous previous MoleculeLeafClass referencing level and which on the level
 * \return true - success, false - something went wrong
 */
bool MoleculeLeafClass::AddLeaf(molecule *ptr, MoleculeLeafClass *Previous)
{
  return false;
};