src/brains/MoleculeCreator.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */
  
/**
 * @file MoleculeCreator.cpp
 * @author tlin
 * @date 11/04/2004
 * @time 13:44am
 * @version 1.0
 */

#include <cassert>
#include <set>

#include "brains/MoleculeCreator.hpp"
#include "primitives/GhostBend.hpp"
#include "primitives/GhostTorsion.hpp"
#include "types/DirectionalAtomType.hpp"
#include "types/FixedBondType.hpp"
#include "utils/simError.h"
#include "utils/StringUtils.hpp"

namespace oopse {

  Molecule* MoleculeCreator::createMolecule(ForceField* ff, MoleculeStamp *molStamp,
                                            int stampId, int globalIndex, LocalIndexManager* localIndexMan) {

    Molecule* mol = new Molecule(stampId, globalIndex, molStamp->getID());
    
    //create atoms
    Atom* atom;
    AtomStamp* currentAtomStamp;
    int nAtom = molStamp->getNAtoms();
    for (int i = 0; i < nAtom; ++i) {
      currentAtomStamp = molStamp->getAtom(i);
      atom = createAtom(ff, mol, currentAtomStamp, localIndexMan);
      mol->addAtom(atom);
    }

    //create rigidbodies
    RigidBody* rb;
    RigidBodyStamp * currentRigidBodyStamp;
    int nRigidbodies = molStamp->getNRigidBodies();

    for (int i = 0; i < nRigidbodies; ++i) {
      currentRigidBodyStamp = molStamp->getRigidBody(i);
      rb = createRigidBody(molStamp, mol, currentRigidBodyStamp, localIndexMan);
      mol->addRigidBody(rb);
    }

    //create bonds
    Bond* bond;
    BondStamp* currentBondStamp;
    int nBonds = molStamp->getNBonds();

    for (int i = 0; i < nBonds; ++i) {
      currentBondStamp = molStamp->getBond(i);
      bond = createBond(ff, mol, currentBondStamp);
      mol->addBond(bond);
    }

    //create bends
    Bend* bend;
    BendStamp* currentBendStamp;
    int nBends = molStamp->getNBends();
    for (int i = 0; i < nBends; ++i) {
      currentBendStamp = molStamp->getBend(i);
      bend = createBend(ff, mol, currentBendStamp);
      mol->addBend(bend);
    }

    //create torsions
    Torsion* torsion;
    TorsionStamp* currentTorsionStamp;
    int nTorsions = molStamp->getNTorsions();
    for (int i = 0; i < nTorsions; ++i) {
      currentTorsionStamp = molStamp->getTorsion(i);
      torsion = createTorsion(ff, mol, currentTorsionStamp);
      mol->addTorsion(torsion);
    }

    //create cutoffGroups
    CutoffGroup* cutoffGroup;
    CutoffGroupStamp* currentCutoffGroupStamp;
    int nCutoffGroups = molStamp->getNCutoffGroups();
    for (int i = 0; i < nCutoffGroups; ++i) {
      currentCutoffGroupStamp = molStamp->getCutoffGroup(i);
      cutoffGroup = createCutoffGroup(mol, currentCutoffGroupStamp);
      mol->addCutoffGroup(cutoffGroup);
    }

    //every free atom is a cutoff group    
    std::set<Atom*> allAtoms;
    Molecule::AtomIterator ai;

    //add all atoms into allAtoms set
    for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
      allAtoms.insert(atom);
    }

    Molecule::CutoffGroupIterator ci;
    CutoffGroup* cg;
    std::set<Atom*> cutoffAtoms;    
    
    //add all of the atoms belong to cutoff groups into cutoffAtoms set
    for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {

      for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) {
        cutoffAtoms.insert(atom);
      }

    }       
    
    //find all free atoms (which do not belong to cutoff groups)  
    //performs the "difference" operation from set theory,  the output range contains a copy of every
    //element that is contained in [allAtoms.begin(), allAtoms.end()) and not contained in 
    //[cutoffAtoms.begin(), cutoffAtoms.end()).
    std::vector<Atom*> freeAtoms;    
    std::set_difference(allAtoms.begin(), allAtoms.end(), cutoffAtoms.begin(), cutoffAtoms.end(),
                        std::back_inserter(freeAtoms));

    if (freeAtoms.size() != allAtoms.size() - cutoffAtoms.size()) {
      //Some atoms in rigidAtoms are not in allAtoms, something must be wrong
      sprintf(painCave.errMsg, "Atoms in cutoff groups are not in the atom list of the same molecule");

      painCave.isFatal = 1;
      simError();        
    }

    //loop over the free atoms and then create one cutoff group for every single free atom
    std::vector<Atom*>::iterator fai;

    for (fai = freeAtoms.begin(); fai != freeAtoms.end(); ++fai) {
      cutoffGroup = createCutoffGroup(mol, *fai);
      mol->addCutoffGroup(cutoffGroup);
    }
    //create constraints
    createConstraintPair(mol);
    createConstraintElem(mol);
    
    //the construction of this molecule is finished
    mol->complete();

    return mol;
  }    


  Atom* MoleculeCreator::createAtom(ForceField* ff, Molecule* mol, AtomStamp* stamp, 
                                    LocalIndexManager* localIndexMan) {
    AtomType * atomType;
    Atom* atom;

    atomType =  ff->getAtomType(stamp->getType());

    if (atomType == NULL) {
      sprintf(painCave.errMsg, "Can not find Matching Atom Type for[%s]",
              stamp->getType());

      painCave.isFatal = 1;
      simError();
    }
    
    //below code still have some kind of hard-coding smell
    if (atomType->isDirectional()){
     
      DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType);
        
      if (dAtomType == NULL) {
        sprintf(painCave.errMsg, "Can not cast AtomType to DirectionalAtomType");

        painCave.isFatal = 1;
        simError();
      }

      DirectionalAtom* dAtom;
      dAtom = new DirectionalAtom(dAtomType);
      atom = dAtom;    
    }
    else{
      atom = new Atom(atomType);
    }

    atom->setLocalIndex(localIndexMan->getNextAtomIndex());

    return atom;
  }

  RigidBody* MoleculeCreator::createRigidBody(MoleculeStamp *molStamp, Molecule* mol,
                                              RigidBodyStamp* rbStamp, 
                                              LocalIndexManager* localIndexMan) {
    Atom* atom;
    int nAtoms;
    Vector3d refCoor;
    AtomStamp* atomStamp;
    
    RigidBody* rb = new RigidBody();
    nAtoms = rbStamp->getNMembers();    
    for (int i = 0; i < nAtoms; ++i) {
      //rbStamp->getMember(i) return the local index of current atom inside the molecule.
      //It is not the same as local index of atom which is the index of atom at DataStorage class
      atom = mol->getAtomAt(rbStamp->getMember(i));
      atomStamp= molStamp->getAtom(rbStamp->getMember(i));    
      rb->addAtom(atom, atomStamp);
    }

    //after all of the atoms are added, we need to calculate the reference coordinates
    rb->calcRefCoords();

    //set the local index of this rigid body, global index will be set later
    rb->setLocalIndex(localIndexMan->getNextRigidBodyIndex());

    //the rule for naming rigidbody MoleculeName_RB_Integer
    //The first part is the name of the molecule
    //The second part is alway fixed as "RB"
    //The third part is the index of the rigidbody defined in meta-data file
    //For example, Butane_RB_0 is a valid rigid body name of butane molecule
    /**@todo replace itoa by lexi_cast */
    std::string s = OOPSE_itoa(mol->getNRigidBodies(), 10);
    rb->setType(mol->getType() + "_RB_" + s.c_str());

    return rb;
  }    

  Bond* MoleculeCreator::createBond(ForceField* ff, Molecule* mol, BondStamp* stamp) {
    BondType* bondType;
    Atom* atomA;
    Atom* atomB;

    atomA = mol->getAtomAt(stamp->getA());
    atomB = mol->getAtomAt(stamp->getB());

    assert( atomA && atomB);
    
    bondType = ff->getBondType(atomA->getType(), atomB->getType());

    if (bondType == NULL) {
      sprintf(painCave.errMsg, "Can not find Matching Bond Type for[%s, %s]",
              atomA->getType().c_str(),
              atomB->getType().c_str());

      painCave.isFatal = 1;
      simError();
    }
    return new Bond(atomA, atomB, bondType);    
  }    

  Bend* MoleculeCreator::createBend(ForceField* ff, Molecule* mol, BendStamp* stamp) {
    bool isGhostBend = false;
    int ghostIndex;

    
    //
    if (stamp->haveExtras()){
      LinkedAssign* extras = stamp->getExtras();
      LinkedAssign* currentExtra = extras;

      while (currentExtra != NULL){
        if (!strcmp(currentExtra->getlhs(), "ghostVectorSource")){
          switch (currentExtra->getType()){
          case 0:
            ghostIndex = currentExtra->getInt();
            isGhostBend = true;
            break;

          default:
            sprintf(painCave.errMsg,
                    "SimSetup Error: ghostVectorSource must be an int.\n");
            painCave.isFatal = 1;
            simError();
          }
        } else{
          sprintf(painCave.errMsg,
                  "SimSetup Error: unhandled bend assignment:\n");
          painCave.isFatal = 1;
          simError();
        }
        currentExtra = currentExtra->getNext();
      }
        
    }

    if (isGhostBend) {

      int indexA = stamp->getA();
      int indexB= stamp->getB();

      assert(indexA != indexB);

      int normalIndex;
      if (indexA == ghostIndex) {
        normalIndex = indexB;
      } else if (indexB == ghostIndex) {
        normalIndex = indexA;
      }
        
      Atom* normalAtom = mol->getAtomAt(normalIndex) ;        
      DirectionalAtom* ghostAtom = dynamic_cast<DirectionalAtom*>(mol->getAtomAt(ghostIndex));
      if (ghostAtom == NULL) {
        sprintf(painCave.errMsg, "Can not cast Atom to DirectionalAtom");
        painCave.isFatal = 1;
        simError();
      }
                
      BendType* bendType = ff->getBendType(normalAtom->getType(), ghostAtom->getType(), "GHOST");

      if (bendType == NULL) {
        sprintf(painCave.errMsg, "Can not find Matching Bend Type for[%s, %s, %s]",
                normalAtom->getType().c_str(),
                ghostAtom->getType().c_str(),
                "GHOST");

        painCave.isFatal = 1;
        simError();
      }
        
      return new GhostBend(normalAtom, ghostAtom, bendType);       

    } else {
            
      Atom* atomA = mol->getAtomAt(stamp->getA());
      Atom* atomB = mol->getAtomAt(stamp->getB());
      Atom* atomC = mol->getAtomAt(stamp->getC());

      assert( atomA && atomB && atomC);
        
      BendType* bendType = ff->getBendType(atomA->getType(), atomB->getType(), atomC->getType());

      if (bendType == NULL) {
        sprintf(painCave.errMsg, "Can not find Matching Bend Type for[%s, %s, %s]",
                atomA->getType().c_str(),
                atomB->getType().c_str(),
                atomC->getType().c_str());

        painCave.isFatal = 1;
        simError();
      }

      return new Bend(atomA, atomB, atomC, bendType);       
    }
  }    

  Torsion* MoleculeCreator::createTorsion(ForceField* ff, Molecule* mol, TorsionStamp* stamp) {

    Atom* atomA = mol->getAtomAt(stamp->getA());
    Atom* atomB = mol->getAtomAt(stamp->getB());
    Atom* atomC = mol->getAtomAt(stamp->getC());
    Torsion* torsion;

    if (stamp->getD() != -1) {
      Atom* atomD = mol->getAtomAt(stamp->getD());

      assert(atomA && atomB && atomC && atomD);
        
      TorsionType* torsionType = ff->getTorsionType(atomA->getType(), atomB->getType(), 
                                                    atomC->getType(), atomD->getType());

      if (torsionType == NULL) {
        sprintf(painCave.errMsg, "Can not find Matching Torsion Type for[%s, %s, %s, %s]",
                atomA->getType().c_str(),
                atomB->getType().c_str(),
                atomC->getType().c_str(),
                atomD->getType().c_str());

        painCave.isFatal = 1;
        simError();
      }
        
      torsion = new Torsion(atomA, atomB, atomC, atomD, torsionType);       
    }
    else {

      DirectionalAtom* dAtom = dynamic_cast<DirectionalAtom*>(atomC);
      if (dAtom == NULL) {
        sprintf(painCave.errMsg, "Can not cast Atom to DirectionalAtom");
        painCave.isFatal = 1;
        simError();
      }        

      TorsionType* torsionType = ff->getTorsionType(atomA->getType(), atomB->getType(), 
                                                    atomC->getType(), "GHOST");

      if (torsionType == NULL) {
        sprintf(painCave.errMsg, "Can not find Matching Torsion Type for[%s, %s, %s, %s]",
                atomA->getType().c_str(),
                atomB->getType().c_str(),
                atomC->getType().c_str(),
                "GHOST");

        painCave.isFatal = 1;
        simError();
      }
        
      torsion = new GhostTorsion(atomA, atomB, dAtom, torsionType);               
    }

    return torsion;
  }    

  CutoffGroup* MoleculeCreator::createCutoffGroup(Molecule* mol, CutoffGroupStamp* stamp) {
    int nAtoms;
    CutoffGroup* cg;
    Atom* atom;
    cg = new CutoffGroup();
    
    nAtoms = stamp->getNMembers();
    for (int i =0; i < nAtoms; ++i) {
      atom = mol->getAtomAt(stamp->getMember(i));
      assert(atom);
      cg->addAtom(atom);
    }

    return cg;
  }    

  CutoffGroup* MoleculeCreator::createCutoffGroup(Molecule * mol, Atom* atom) {
    CutoffGroup* cg;
    cg  = new CutoffGroup();
    cg->addAtom(atom);
    return cg;
  }

  void MoleculeCreator::createConstraintPair(Molecule* mol) {

    //add bond constraints
    Molecule::BondIterator bi;
    Bond* bond;
    for (bond = mol->beginBond(bi); bond != NULL; bond = mol->nextBond(bi)) {
        
      BondType* bt = bond->getBondType();

      //class Parent1 {};
      //class Child1 : public Parent {};
      //class Child2 : public Parent {};
      //Child1* ch1 = new Child1();
      //Child2* ch2 = dynamic_cast<Child2*>(ch1); 
      //the dynamic_cast is succeed in above line. A compiler bug?        

      if (typeid(FixedBondType) == typeid(*bt)) {
        FixedBondType* fbt = dynamic_cast<FixedBondType*>(bt);

        ConstraintElem* consElemA = new ConstraintElem(bond->getAtomA());
        ConstraintElem* consElemB = new ConstraintElem(bond->getAtomB());            
        ConstraintPair* consPair = new ConstraintPair(consElemA, consElemB, fbt->getEquilibriumBondLength());
        mol->addConstraintPair(consPair);
      }
    }

    //rigidbody -- rigidbody constraint is not support yet
  }

  void MoleculeCreator::createConstraintElem(Molecule* mol) {

    ConstraintPair* consPair;
    Molecule::ConstraintPairIterator cpi;
    std::set<StuntDouble*> sdSet;
    for (consPair = mol->beginConstraintPair(cpi); consPair != NULL; consPair = mol->nextConstraintPair(cpi)) {

      StuntDouble* sdA = consPair->getConsElem1()->getStuntDouble();            
      if (sdSet.find(sdA) == sdSet.end()){
        sdSet.insert(sdA);
        mol->addConstraintElem(new ConstraintElem(sdA));
      }

      StuntDouble* sdB = consPair->getConsElem2()->getStuntDouble();            
      if (sdSet.find(sdB) == sdSet.end()){
        sdSet.insert(sdB);
        mol->addConstraintElem(new ConstraintElem(sdB));
      }
        
    }

  }
    
}
Revision:	2204
Committed:	Fri Apr 15 22:04:00 2005 UTC (19 years, 3 months ago) by gezelter
File size:	16073 byte(s)
Log Message:	xemacs has been drafted to perform our indentation services
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9			* 1. Acknowledgement of the program authors must be made in any
10			* publication of scientific results based in part on use of the
11			* program. An acceptable form of acknowledgement is citation of
12			* the article in which the program was described (Matthew
13			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			* Parallel Simulation Engine for Molecular Dynamics,"
16			* J. Comput. Chem. 26, pp. 252-271 (2005))
17			*
18			* 2. Redistributions of source code must retain the above copyright
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42	gezelter	2204	/**
43			* @file MoleculeCreator.cpp
44			* @author tlin
45			* @date 11/04/2004
46			* @time 13:44am
47			* @version 1.0
48			*/
49	gezelter	1930
50			#include <cassert>
51			#include <set>
52
53			#include "brains/MoleculeCreator.hpp"
54			#include "primitives/GhostBend.hpp"
55	tim	1957	#include "primitives/GhostTorsion.hpp"
56	gezelter	1930	#include "types/DirectionalAtomType.hpp"
57			#include "types/FixedBondType.hpp"
58			#include "utils/simError.h"
59			#include "utils/StringUtils.hpp"
60
61			namespace oopse {
62
63	gezelter	2204	Molecule* MoleculeCreator::createMolecule(ForceField* ff, MoleculeStamp *molStamp,
64			int stampId, int globalIndex, LocalIndexManager* localIndexMan) {
65	gezelter	1930
66			Molecule* mol = new Molecule(stampId, globalIndex, molStamp->getID());
67
68			//create atoms
69			Atom* atom;
70			AtomStamp* currentAtomStamp;
71			int nAtom = molStamp->getNAtoms();
72			for (int i = 0; i < nAtom; ++i) {
73	gezelter	2204	currentAtomStamp = molStamp->getAtom(i);
74			atom = createAtom(ff, mol, currentAtomStamp, localIndexMan);
75			mol->addAtom(atom);
76	gezelter	1930	}
77
78			//create rigidbodies
79			RigidBody* rb;
80			RigidBodyStamp * currentRigidBodyStamp;
81			int nRigidbodies = molStamp->getNRigidBodies();
82
83			for (int i = 0; i < nRigidbodies; ++i) {
84	gezelter	2204	currentRigidBodyStamp = molStamp->getRigidBody(i);
85			rb = createRigidBody(molStamp, mol, currentRigidBodyStamp, localIndexMan);
86			mol->addRigidBody(rb);
87	gezelter	1930	}
88
89			//create bonds
90			Bond* bond;
91			BondStamp* currentBondStamp;
92			int nBonds = molStamp->getNBonds();
93
94			for (int i = 0; i < nBonds; ++i) {
95	gezelter	2204	currentBondStamp = molStamp->getBond(i);
96			bond = createBond(ff, mol, currentBondStamp);
97			mol->addBond(bond);
98	gezelter	1930	}
99
100			//create bends
101			Bend* bend;
102			BendStamp* currentBendStamp;
103			int nBends = molStamp->getNBends();
104			for (int i = 0; i < nBends; ++i) {
105	gezelter	2204	currentBendStamp = molStamp->getBend(i);
106			bend = createBend(ff, mol, currentBendStamp);
107			mol->addBend(bend);
108	gezelter	1930	}
109
110			//create torsions
111			Torsion* torsion;
112			TorsionStamp* currentTorsionStamp;
113			int nTorsions = molStamp->getNTorsions();
114			for (int i = 0; i < nTorsions; ++i) {
115	gezelter	2204	currentTorsionStamp = molStamp->getTorsion(i);
116			torsion = createTorsion(ff, mol, currentTorsionStamp);
117			mol->addTorsion(torsion);
118	gezelter	1930	}
119
120			//create cutoffGroups
121			CutoffGroup* cutoffGroup;
122			CutoffGroupStamp* currentCutoffGroupStamp;
123			int nCutoffGroups = molStamp->getNCutoffGroups();
124			for (int i = 0; i < nCutoffGroups; ++i) {
125	gezelter	2204	currentCutoffGroupStamp = molStamp->getCutoffGroup(i);
126			cutoffGroup = createCutoffGroup(mol, currentCutoffGroupStamp);
127			mol->addCutoffGroup(cutoffGroup);
128	gezelter	1930	}
129
130			//every free atom is a cutoff group
131			std::set<Atom*> allAtoms;
132	gezelter	2204	Molecule::AtomIterator ai;
133	gezelter	1930
134			//add all atoms into allAtoms set
135			for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
136	gezelter	2204	allAtoms.insert(atom);
137	gezelter	1930	}
138
139			Molecule::CutoffGroupIterator ci;
140			CutoffGroup* cg;
141			std::set<Atom*> cutoffAtoms;
142
143			//add all of the atoms belong to cutoff groups into cutoffAtoms set
144			for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
145
146	gezelter	2204	for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) {
147			cutoffAtoms.insert(atom);
148			}
149	gezelter	1930
150			}
151
152			//find all free atoms (which do not belong to cutoff groups)
153			//performs the "difference" operation from set theory, the output range contains a copy of every
154			//element that is contained in [allAtoms.begin(), allAtoms.end()) and not contained in
155			//[cutoffAtoms.begin(), cutoffAtoms.end()).
156			std::vector<Atom*> freeAtoms;
157			std::set_difference(allAtoms.begin(), allAtoms.end(), cutoffAtoms.begin(), cutoffAtoms.end(),
158	gezelter	2204	std::back_inserter(freeAtoms));
159	gezelter	1930
160			if (freeAtoms.size() != allAtoms.size() - cutoffAtoms.size()) {
161	gezelter	2204	//Some atoms in rigidAtoms are not in allAtoms, something must be wrong
162			sprintf(painCave.errMsg, "Atoms in cutoff groups are not in the atom list of the same molecule");
163	gezelter	1930
164	gezelter	2204	painCave.isFatal = 1;
165			simError();
166	gezelter	1930	}
167
168			//loop over the free atoms and then create one cutoff group for every single free atom
169			std::vector<Atom*>::iterator fai;
170
171			for (fai = freeAtoms.begin(); fai != freeAtoms.end(); ++fai) {
172	gezelter	2204	cutoffGroup = createCutoffGroup(mol, *fai);
173			mol->addCutoffGroup(cutoffGroup);
174	gezelter	1930	}
175			//create constraints
176			createConstraintPair(mol);
177			createConstraintElem(mol);
178
179			//the construction of this molecule is finished
180			mol->complete();
181
182			return mol;
183	gezelter	2204	}
184	gezelter	1930
185
186	gezelter	2204	Atom* MoleculeCreator::createAtom(ForceField* ff, Molecule* mol, AtomStamp* stamp,
187			LocalIndexManager* localIndexMan) {
188	gezelter	1930	AtomType * atomType;
189			Atom* atom;
190
191			atomType = ff->getAtomType(stamp->getType());
192
193			if (atomType == NULL) {
194	gezelter	2204	sprintf(painCave.errMsg, "Can not find Matching Atom Type for[%s]",
195			stamp->getType());
196	gezelter	1930
197	gezelter	2204	painCave.isFatal = 1;
198			simError();
199	gezelter	1930	}
200
201			//below code still have some kind of hard-coding smell
202			if (atomType->isDirectional()){
203
204	gezelter	2204	DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType);
205	gezelter	1930
206	gezelter	2204	if (dAtomType == NULL) {
207			sprintf(painCave.errMsg, "Can not cast AtomType to DirectionalAtomType");
208	gezelter	1930
209	gezelter	2204	painCave.isFatal = 1;
210			simError();
211			}
212	gezelter	1930
213	gezelter	2204	DirectionalAtom* dAtom;
214			dAtom = new DirectionalAtom(dAtomType);
215			atom = dAtom;
216	gezelter	1930	}
217			else{
218	gezelter	2204	atom = new Atom(atomType);
219	gezelter	1930	}
220
221			atom->setLocalIndex(localIndexMan->getNextAtomIndex());
222
223			return atom;
224	gezelter	2204	}
225	gezelter	1930
226	gezelter	2204	RigidBody* MoleculeCreator::createRigidBody(MoleculeStamp molStamp, Molecule mol,
227			RigidBodyStamp* rbStamp,
228			LocalIndexManager* localIndexMan) {
229	gezelter	1930	Atom* atom;
230			int nAtoms;
231			Vector3d refCoor;
232			AtomStamp* atomStamp;
233
234			RigidBody* rb = new RigidBody();
235			nAtoms = rbStamp->getNMembers();
236			for (int i = 0; i < nAtoms; ++i) {
237	gezelter	2204	//rbStamp->getMember(i) return the local index of current atom inside the molecule.
238			//It is not the same as local index of atom which is the index of atom at DataStorage class
239			atom = mol->getAtomAt(rbStamp->getMember(i));
240			atomStamp= molStamp->getAtom(rbStamp->getMember(i));
241			rb->addAtom(atom, atomStamp);
242	gezelter	1930	}
243
244			//after all of the atoms are added, we need to calculate the reference coordinates
245			rb->calcRefCoords();
246
247			//set the local index of this rigid body, global index will be set later
248			rb->setLocalIndex(localIndexMan->getNextRigidBodyIndex());
249
250			//the rule for naming rigidbody MoleculeName_RB_Integer
251			//The first part is the name of the molecule
252			//The second part is alway fixed as "RB"
253			//The third part is the index of the rigidbody defined in meta-data file
254			//For example, Butane_RB_0 is a valid rigid body name of butane molecule
255			/*@todo replace itoa by lexi_cast /
256	gezelter	2087	std::string s = OOPSE_itoa(mol->getNRigidBodies(), 10);
257			rb->setType(mol->getType() + "_RB_" + s.c_str());
258	tim	1976
259	gezelter	1930	return rb;
260	gezelter	2204	}
261	gezelter	1930
262	gezelter	2204	Bond* MoleculeCreator::createBond(ForceField* ff, Molecule* mol, BondStamp* stamp) {
263	gezelter	1930	BondType* bondType;
264			Atom* atomA;
265			Atom* atomB;
266
267			atomA = mol->getAtomAt(stamp->getA());
268			atomB = mol->getAtomAt(stamp->getB());
269
270			assert( atomA && atomB);
271
272			bondType = ff->getBondType(atomA->getType(), atomB->getType());
273
274			if (bondType == NULL) {
275	gezelter	2204	sprintf(painCave.errMsg, "Can not find Matching Bond Type for[%s, %s]",
276			atomA->getType().c_str(),
277			atomB->getType().c_str());
278	gezelter	1930
279	gezelter	2204	painCave.isFatal = 1;
280			simError();
281	gezelter	1930	}
282			return new Bond(atomA, atomB, bondType);
283	gezelter	2204	}
284	gezelter	1930
285	gezelter	2204	Bend* MoleculeCreator::createBend(ForceField* ff, Molecule* mol, BendStamp* stamp) {
286	gezelter	1930	bool isGhostBend = false;
287			int ghostIndex;
288
289
290			//
291			if (stamp->haveExtras()){
292	gezelter	2204	LinkedAssign* extras = stamp->getExtras();
293			LinkedAssign* currentExtra = extras;
294	gezelter	1930
295	gezelter	2204	while (currentExtra != NULL){
296			if (!strcmp(currentExtra->getlhs(), "ghostVectorSource")){
297			switch (currentExtra->getType()){
298			case 0:
299			ghostIndex = currentExtra->getInt();
300			isGhostBend = true;
301			break;
302	gezelter	1930
303	gezelter	2204	default:
304			sprintf(painCave.errMsg,
305			"SimSetup Error: ghostVectorSource must be an int.\n");
306			painCave.isFatal = 1;
307			simError();
308			}
309			} else{
310			sprintf(painCave.errMsg,
311			"SimSetup Error: unhandled bend assignment:\n");
312			painCave.isFatal = 1;
313			simError();
314			}
315			currentExtra = currentExtra->getNext();
316			}
317	gezelter	1930
318			}
319
320			if (isGhostBend) {
321
322	gezelter	2204	int indexA = stamp->getA();
323			int indexB= stamp->getB();
324	gezelter	1930
325	gezelter	2204	assert(indexA != indexB);
326	gezelter	1930
327	gezelter	2204	int normalIndex;
328			if (indexA == ghostIndex) {
329			normalIndex = indexB;
330			} else if (indexB == ghostIndex) {
331			normalIndex = indexA;
332			}
333	gezelter	1930
334	gezelter	2204	Atom* normalAtom = mol->getAtomAt(normalIndex) ;
335			DirectionalAtom* ghostAtom = dynamic_cast<DirectionalAtom*>(mol->getAtomAt(ghostIndex));
336			if (ghostAtom == NULL) {
337			sprintf(painCave.errMsg, "Can not cast Atom to DirectionalAtom");
338			painCave.isFatal = 1;
339			simError();
340			}
341	gezelter	1930
342	gezelter	2204	BendType* bendType = ff->getBendType(normalAtom->getType(), ghostAtom->getType(), "GHOST");
343	gezelter	1930
344	gezelter	2204	if (bendType == NULL) {
345			sprintf(painCave.errMsg, "Can not find Matching Bend Type for[%s, %s, %s]",
346			normalAtom->getType().c_str(),
347			ghostAtom->getType().c_str(),
348			"GHOST");
349	gezelter	1930
350	gezelter	2204	painCave.isFatal = 1;
351			simError();
352			}
353	gezelter	1930
354	gezelter	2204	return new GhostBend(normalAtom, ghostAtom, bendType);
355	gezelter	1930
356			} else {
357
358	gezelter	2204	Atom* atomA = mol->getAtomAt(stamp->getA());
359			Atom* atomB = mol->getAtomAt(stamp->getB());
360			Atom* atomC = mol->getAtomAt(stamp->getC());
361	gezelter	1930
362	gezelter	2204	assert( atomA && atomB && atomC);
363	gezelter	1930
364	gezelter	2204	BendType* bendType = ff->getBendType(atomA->getType(), atomB->getType(), atomC->getType());
365	gezelter	1930
366	gezelter	2204	if (bendType == NULL) {
367			sprintf(painCave.errMsg, "Can not find Matching Bend Type for[%s, %s, %s]",
368			atomA->getType().c_str(),
369			atomB->getType().c_str(),
370			atomC->getType().c_str());
371	gezelter	1930
372	gezelter	2204	painCave.isFatal = 1;
373			simError();
374			}
375	gezelter	1930
376	gezelter	2204	return new Bend(atomA, atomB, atomC, bendType);
377	gezelter	1930	}
378	gezelter	2204	}
379	gezelter	1930
380	gezelter	2204	Torsion* MoleculeCreator::createTorsion(ForceField* ff, Molecule* mol, TorsionStamp* stamp) {
381	gezelter	1930
382	tim	1957	Atom* atomA = mol->getAtomAt(stamp->getA());
383			Atom* atomB = mol->getAtomAt(stamp->getB());
384			Atom* atomC = mol->getAtomAt(stamp->getC());
385			Torsion* torsion;
386	gezelter	1930
387	tim	1957	if (stamp->getD() != -1) {
388	gezelter	2204	Atom* atomD = mol->getAtomAt(stamp->getD());
389	gezelter	1930
390	gezelter	2204	assert(atomA && atomB && atomC && atomD);
391	tim	1957
392	gezelter	2204	TorsionType* torsionType = ff->getTorsionType(atomA->getType(), atomB->getType(),
393			atomC->getType(), atomD->getType());
394	gezelter	1930
395	gezelter	2204	if (torsionType == NULL) {
396			sprintf(painCave.errMsg, "Can not find Matching Torsion Type for[%s, %s, %s, %s]",
397			atomA->getType().c_str(),
398			atomB->getType().c_str(),
399			atomC->getType().c_str(),
400			atomD->getType().c_str());
401	tim	1957
402	gezelter	2204	painCave.isFatal = 1;
403			simError();
404			}
405	tim	1957
406	gezelter	2204	torsion = new Torsion(atomA, atomB, atomC, atomD, torsionType);
407	gezelter	1930	}
408	tim	1957	else {
409
410	gezelter	2204	DirectionalAtom* dAtom = dynamic_cast<DirectionalAtom*>(atomC);
411			if (dAtom == NULL) {
412			sprintf(painCave.errMsg, "Can not cast Atom to DirectionalAtom");
413			painCave.isFatal = 1;
414			simError();
415			}
416	tim	1957
417	gezelter	2204	TorsionType* torsionType = ff->getTorsionType(atomA->getType(), atomB->getType(),
418			atomC->getType(), "GHOST");
419	tim	1957
420	gezelter	2204	if (torsionType == NULL) {
421			sprintf(painCave.errMsg, "Can not find Matching Torsion Type for[%s, %s, %s, %s]",
422			atomA->getType().c_str(),
423			atomB->getType().c_str(),
424			atomC->getType().c_str(),
425			"GHOST");
426	tim	1957
427	gezelter	2204	painCave.isFatal = 1;
428			simError();
429			}
430	tim	1957
431	gezelter	2204	torsion = new GhostTorsion(atomA, atomB, dAtom, torsionType);
432	tim	1957	}
433
434			return torsion;
435	gezelter	2204	}
436	gezelter	1930
437	gezelter	2204	CutoffGroup* MoleculeCreator::createCutoffGroup(Molecule* mol, CutoffGroupStamp* stamp) {
438	gezelter	1930	int nAtoms;
439			CutoffGroup* cg;
440			Atom* atom;
441			cg = new CutoffGroup();
442
443			nAtoms = stamp->getNMembers();
444			for (int i =0; i < nAtoms; ++i) {
445	gezelter	2204	atom = mol->getAtomAt(stamp->getMember(i));
446			assert(atom);
447			cg->addAtom(atom);
448	gezelter	1930	}
449
450			return cg;
451	gezelter	2204	}
452	gezelter	1930
453	gezelter	2204	CutoffGroup* MoleculeCreator::createCutoffGroup(Molecule * mol, Atom* atom) {
454	gezelter	1930	CutoffGroup* cg;
455			cg = new CutoffGroup();
456			cg->addAtom(atom);
457			return cg;
458	gezelter	2204	}
459	gezelter	1930
460	gezelter	2204	void MoleculeCreator::createConstraintPair(Molecule* mol) {
461	gezelter	1930
462			//add bond constraints
463			Molecule::BondIterator bi;
464			Bond* bond;
465			for (bond = mol->beginBond(bi); bond != NULL; bond = mol->nextBond(bi)) {
466
467	gezelter	2204	BondType* bt = bond->getBondType();
468	gezelter	1930
469	gezelter	2204	//class Parent1 {};
470			//class Child1 : public Parent {};
471			//class Child2 : public Parent {};
472			//Child1* ch1 = new Child1();
473			//Child2* ch2 = dynamic_cast<Child2*>(ch1);
474			//the dynamic_cast is succeed in above line. A compiler bug?
475	gezelter	1930
476	gezelter	2204	if (typeid(FixedBondType) == typeid(*bt)) {
477			FixedBondType* fbt = dynamic_cast<FixedBondType*>(bt);
478	gezelter	1930
479	gezelter	2204	ConstraintElem* consElemA = new ConstraintElem(bond->getAtomA());
480			ConstraintElem* consElemB = new ConstraintElem(bond->getAtomB());
481			ConstraintPair* consPair = new ConstraintPair(consElemA, consElemB, fbt->getEquilibriumBondLength());
482			mol->addConstraintPair(consPair);
483			}
484	gezelter	1930	}
485
486			//rigidbody -- rigidbody constraint is not support yet
487	gezelter	2204	}
488	gezelter	1930
489	gezelter	2204	void MoleculeCreator::createConstraintElem(Molecule* mol) {
490	gezelter	1930
491			ConstraintPair* consPair;
492			Molecule::ConstraintPairIterator cpi;
493			std::set<StuntDouble*> sdSet;
494			for (consPair = mol->beginConstraintPair(cpi); consPair != NULL; consPair = mol->nextConstraintPair(cpi)) {
495
496	gezelter	2204	StuntDouble* sdA = consPair->getConsElem1()->getStuntDouble();
497			if (sdSet.find(sdA) == sdSet.end()){
498			sdSet.insert(sdA);
499			mol->addConstraintElem(new ConstraintElem(sdA));
500			}
501	gezelter	1930
502	gezelter	2204	StuntDouble* sdB = consPair->getConsElem2()->getStuntDouble();
503			if (sdSet.find(sdB) == sdSet.end()){
504			sdSet.insert(sdB);
505			mol->addConstraintElem(new ConstraintElem(sdB));
506			}
507	gezelter	1930
508			}
509
510	gezelter	2204	}
511	gezelter	1930
512			}