OOPSE/libBASS/MakeStamps.cpp

#include <stdlib.h>
#include <stdio.h>
#include <string.h>

#include "MakeStamps.hpp"
#include "MoleculeStamp.hpp"
#include "RigidBodyStamp.hpp"
#include "CutoffGroupStamp.hpp"
#include "simError.h"
#ifdef IS_MPI
#include "mpiBASS.h"
#endif // is_mpi

LinkedMolStamp::~LinkedMolStamp(){ 
  if( mol_stamp != NULL ) delete mol_stamp;
  if( next != NULL ) delete next; 
}

void LinkedMolStamp::add( LinkedMolStamp* newbie ){
  
  if( next != NULL ) next->add( newbie );
  else{
    next = newbie;
    next->setPrev( this );
  }
}

MoleculeStamp* LinkedMolStamp::match( char* id ){

  if( mol_stamp != NULL ){
    if(!strcmp( mol_stamp->getID(), id )){
      
      // make sure we aren't hiding somebody else with the same name
      if(next != NULL ){
        if( next->match( id ) != NULL){
          sprintf( painCave.errMsg,
                   "Molecule Stamp Error. Two separate of declarations of "
                   "%s present.\n",
                   id );
          painCave.isFatal = 1;
          simError();
#ifdef IS_MPI
          if( painCave.isEventLoop ){
            if( worldRank == 0 ) mpiInterfaceExit();
          }
#endif //is_mpi
        }
        else return mol_stamp;
      }
      else  return mol_stamp;
    }
  }
  
  if( next != NULL ) return next->match( id );
  
  return NULL;
}

LinkedMolStamp* LinkedMolStamp::extract( char* id ){

  if( mol_stamp != NULL ){
    if(!strcmp( mol_stamp->getID(), id )){
      
      // make sure we aren't hiding somebody else with the same name
      if(next != NULL ){
        if( next->match( id ) != NULL){
          sprintf( painCave.errMsg,
                   "Molecule Stamp Error. Two separate of declarations of "
                   "%s present.\n",
                   id );
          painCave.isFatal = 1;
          simError();
#ifdef IS_MPI
          if( painCave.isEventLoop ){
            if( worldRank == 0 ) mpiInterfaceExit();
          }
#endif //is_mpi
        }
      }
          
      prev->setNext( next );
      if( next != NULL ) next->setPrev( prev );
      return this;
    }
  }
  
  if( next != NULL ) return next->extract( id );
  
  return NULL;
}

MakeStamps::MakeStamps(){
  
  int i;

  hash_size = 47;
  hash_shift = 4;
  
  my_mols = new LinkedMolStamp*[hash_size];
  for( i=0; i<hash_size; i++ ){
    my_mols[i] = new LinkedMolStamp();
  }

}

MakeStamps::~MakeStamps(){
  
  int i;

  for( i=0; i<hash_size; i++ ){
    if( my_mols[i] != NULL ) delete my_mols[i];
  }
  delete[] my_mols;
}

int MakeStamps::hash( char* text ){

  register unsigned short int i = 0; // loop counter
  int key = 0; // the hash key

  while( text[i] != '\0' ){

    key = ( ( key << hash_shift ) + text[i] ) % hash_size;
    
    i++;
  }
  
  if( key < 0 ){

    // if the key is less than zero, we've had an overflow error

    sprintf( painCave.errMsg,
             "There has been an overflow error in the MakeStamps hash key.");
    painCave.isFatal = 1;
    simError();
#ifdef IS_MPI
    if( painCave.isEventLoop ){
      if( worldRank == 0 ) mpiInterfaceExit();
    }
#endif //is_mpi
  }
  
  return key;
}

LinkedMolStamp* MakeStamps::extractMolStamp( char* the_id ){
  int key;
  
  key = hash( the_id );
  if( my_mols[key] != NULL ){
    return my_mols[key]->extract( the_id );
  }
  
  return NULL;
}

void MakeStamps::addMolStamp( MoleculeStamp* the_stamp ){

  int key;
  LinkedMolStamp* linked_mol;
  
  key = hash( the_stamp->getID() );

  linked_mol = new LinkedMolStamp;
  linked_mol->setStamp( the_stamp );

  my_mols[key]->add( linked_mol );

}


int MakeStamps::newMolecule( event* the_event ){
  
  current_mol = new MoleculeStamp;
  return 1;
}

int MakeStamps::moleculeAssign( event* the_event ){

  switch( the_event->evt.asmt.asmt_type ){
    
  case STRING:
    the_event->err_msg = current_mol->assignString( the_event->evt.asmt.lhs,
                                      the_event->evt.asmt.rhs.sval );
    break;

  case DOUBLE:
    the_event->err_msg = current_mol->assignDouble( the_event->evt.asmt.lhs,
                                      the_event->evt.asmt.rhs.dval );
    break;
    
  case INT:
    the_event->err_msg = current_mol->assignInt( the_event->evt.asmt.lhs,
                                   the_event->evt.asmt.rhs.ival );
    break;

  default:
    the_event->err_msg = strdup( "MakeStamp error. Invalid molecule"
                                 " assignment type" );
    return 0;
    break;
  }
  if( the_event->err_msg != NULL ) return 0;
  return 1;
}

int MakeStamps::moleculeEnd( event* the_event ){

  the_event->err_msg = current_mol->checkMe();
  // if err_msg is set, then something is wrong
  if( the_event->err_msg != NULL ) return 0; 

  addMolStamp( current_mol );
  return 1;
}

int MakeStamps::newRigidBody( event* the_event ){
  
  current_rigidbody = new RigidBodyStamp;
  
  the_event->err_msg = current_mol->addRigidBody( current_rigidbody,
                                                  the_event->evt.blk_index );
  if( the_event->err_msg != NULL ) return 0;
  return 1;
}

int MakeStamps::rigidBodyAssign( event* the_event ){

  switch( the_event->evt.asmt.asmt_type ){
    
  case STRING:
    the_event->err_msg = 
      current_rigidbody->assignString( the_event->evt.asmt.lhs,
                                       the_event->evt.asmt.rhs.sval );
    if( the_event->err_msg != NULL ) return 0;
    return 1;
    break;
    
  case DOUBLE:
    the_event->err_msg = 
      current_rigidbody->assignDouble( the_event->evt.asmt.lhs,
                                       the_event->evt.asmt.rhs.dval );
    if( the_event->err_msg != NULL ) return 0;
    return 1;    
    break;

  case INT:
    the_event->err_msg = 
      current_rigidbody->assignInt( the_event->evt.asmt.lhs,
                                    the_event->evt.asmt.rhs.ival );
    if( the_event->err_msg != NULL ) return 0;
    return 1;
    break;
    
  default:
    the_event->err_msg = strdup( "MakeStamp error. Invalid rigidBody"
                                 " assignment type" );
    return 0;
    break;
  }
  return 0;
}

int MakeStamps::rigidBodyMembers( event* the_event ){

  int i;

  if( the_event->evt.mbrs.nMembers > 0 ){

    for (i = 0; i < the_event->evt.mbrs.nMembers; i++) {      
      current_rigidbody->addMember(the_event->evt.mbrs.memberList[i]);
    }
    
    return 1;
    
  } else {
    the_event->err_msg = strdup( "MakeStamp error. No members in memberList "
                                 " for this rigidBody.");
    return 0;

  }
}

int MakeStamps::rigidBodyEnd( event* the_event ){

  the_event->err_msg = current_rigidbody->checkMe();
  if( the_event->err_msg != NULL ) return 0;
  
  return 1;
}

int MakeStamps::newCutoffGroup( event* the_event ){
  
  current_cutoffgroup = new CutoffGroupStamp;
  
  the_event->err_msg = current_mol->addCutoffGroup( current_cutoffgroup,
                                                    the_event->evt.blk_index );
  if( the_event->err_msg != NULL ) return 0;
  return 1;
}

int MakeStamps::cutoffGroupAssign( event* the_event ){
  
  switch( the_event->evt.asmt.asmt_type ){
    
  case STRING:
    the_event->err_msg = 
      current_cutoffgroup->assignString( the_event->evt.asmt.lhs,
                                         the_event->evt.asmt.rhs.sval );
    if( the_event->err_msg != NULL ) return 0;
    return 1;
    break;
    
  case DOUBLE:
    the_event->err_msg = 
      current_cutoffgroup->assignDouble( the_event->evt.asmt.lhs,
                                         the_event->evt.asmt.rhs.dval );
    if( the_event->err_msg != NULL ) return 0;
    return 1;    
    break;
    
  case INT:
    the_event->err_msg = 
      current_cutoffgroup->assignInt( the_event->evt.asmt.lhs,
                                      the_event->evt.asmt.rhs.ival );
    if( the_event->err_msg != NULL ) return 0;
    return 1;
    break;
    
  default:
    the_event->err_msg = strdup( "MakeStamp error. Invalid CutoffGroup"
                                 " assignment type" );
    return 0;
    break;
  }
  return 0;
}

int MakeStamps::cutoffGroupMembers( event* the_event ){

  int i;
  
  if( the_event->evt.mbrs.nMembers > 0 ){
    
    for (i = 0; i < the_event->evt.mbrs.nMembers; i++) {      
      current_cutoffgroup->addMember(the_event->evt.mbrs.memberList[i]);
    }
    
    return 1;
    
  } else {
    the_event->err_msg = strdup( "MakeStamp error. No members in memberList "
                                 " for this CutoffGroup.");
    return 0;

  }
}

int MakeStamps::cutoffGroupEnd( event* the_event ){
  
  the_event->err_msg = current_cutoffgroup->checkMe();
  if( the_event->err_msg != NULL ) return 0;
  
  return 1;
}

int MakeStamps::newAtom( event* the_event ){
  
  current_atom = new AtomStamp;
  
  the_event->err_msg = current_mol->addAtom( current_atom,
                                             the_event->evt.blk_index );
  
  if( the_event->err_msg != NULL ) return 0;
  return 1;
}

int MakeStamps::atomPosition( event* the_event ){
  
  current_atom->setPosition( the_event->evt.pos.x,
                             the_event->evt.pos.y,
                             the_event->evt.pos.z );
  return 1;
}


int MakeStamps::atomOrientation( event* the_event ){
  
  current_atom->setOrientation( the_event->evt.ornt.phi,
                                the_event->evt.ornt.theta,
                                the_event->evt.ornt.psi );
  return 1;
}

int MakeStamps::atomAssign( event* the_event ){

  switch( the_event->evt.asmt.asmt_type ){
    
  case STRING:
    the_event->err_msg = 
      current_atom->assignString( the_event->evt.asmt.lhs,
                                  the_event->evt.asmt.rhs.sval );
    if( the_event->err_msg != NULL ) return 0;
    return 1;
    break;

  case DOUBLE:
    the_event->err_msg = 
      current_atom->assignDouble( the_event->evt.asmt.lhs,
                                  the_event->evt.asmt.rhs.dval );
    if( the_event->err_msg != NULL ) return 0;
    return 1;    
    break;

  case INT:
    the_event->err_msg = 
      current_atom->assignInt( the_event->evt.asmt.lhs,
                               the_event->evt.asmt.rhs.ival );
    if( the_event->err_msg != NULL ) return 0;
    return 1;
    break;

  default:
    the_event->err_msg = strdup( "MakeStamp error. Invalid atom"
                                 " assignment type" );
    return 0;
    break;
  }
  return 0;
}

int MakeStamps::atomEnd( event* the_event ){

  the_event->err_msg = current_atom->checkMe();
  if( the_event->err_msg != NULL ) return 0;
  
  return 1;
}

int MakeStamps::newBond( event* the_event ){
  
  current_bond = new BondStamp;
  
  the_event->err_msg = current_mol->addBond( current_bond,
                                             the_event->evt.blk_index );
  if( the_event->err_msg != NULL ) return 0;

  return 1;
}

int MakeStamps::bondAssign( event* the_event ){

  switch( the_event->evt.asmt.asmt_type ){
    
  case STRING:
    current_bond->assignString( the_event->evt.asmt.lhs,
                               the_event->evt.asmt.rhs.sval );
    return 1;
    break;

  case DOUBLE:
    current_bond->assignDouble( the_event->evt.asmt.lhs,
                               the_event->evt.asmt.rhs.dval );
    return 1;
    break;

  case INT:
    current_bond->assignInt( the_event->evt.asmt.lhs,
                            the_event->evt.asmt.rhs.ival );
    return 1;
    break;

  default:
    the_event->err_msg = strdup( "MakeStamp error. Invalid bond"
                                 " assignment type" );
    return 0;
    break;
  }
  return 0;
}

int MakeStamps::bondMembers( event* the_event ){
  
  if( the_event->evt.mbrs.nMembers == 2 ){
    
    current_bond->members( the_event->evt.mbrs.memberList[0],
                           the_event->evt.mbrs.memberList[1] );
    return 1;

  } else {
    the_event->err_msg = strdup( "MakeStamp error. Wrong number of members "
                                 " in bond");
    return 0;

  }

}

int MakeStamps::bondConstraint( event* the_event ){

  current_bond->constrain( the_event->evt.cnstr );
  return 1;
}

int MakeStamps::bondEnd( event* the_event ){

  the_event->err_msg = current_bond->checkMe();
  if( the_event->err_msg != NULL ) return 0;
  
  return 1;
}

int MakeStamps::newBend( event* the_event ){
  
  current_bend = new BendStamp;
  
  the_event->err_msg = current_mol->addBend( current_bend,
                                             the_event->evt.blk_index );
  if( the_event->err_msg != NULL ) return 0;

  return 1;
}

int MakeStamps::bendAssign( event* the_event ){

  switch( the_event->evt.asmt.asmt_type ){
    
  case STRING:
    current_bend->assignString( the_event->evt.asmt.lhs,
                               the_event->evt.asmt.rhs.sval );
    return 1;
    break;

  case DOUBLE:
    current_bend->assignDouble( the_event->evt.asmt.lhs,
                               the_event->evt.asmt.rhs.dval );
    return 1;
    break;

  case INT:
    current_bend->assignInt( the_event->evt.asmt.lhs,
                            the_event->evt.asmt.rhs.ival );
    return 1;
    break;

  default:
    the_event->err_msg = strdup( "MakeStamp error. Invalid bend"
                                 " assignment type" );
    return 0;
    break;
  }
  return 0;
}

int MakeStamps::bendMembers( event* the_event ){


  switch( the_event->evt.mbrs.nMembers ) {
  case 3:
    current_bend->members( the_event->evt.mbrs.memberList[0],
                           the_event->evt.mbrs.memberList[1],
                           the_event->evt.mbrs.memberList[2]);
    return 1;
    break;
  case 2:
    current_bend->members( the_event->evt.mbrs.memberList[0],
                           the_event->evt.mbrs.memberList[1],
                           0 );
    return 1;
    break;
  default:       
    the_event->err_msg = strdup( "MakeStamp error. Wrong number of members "
                                 "in bend.");
    return 0;
    break;
  }
  return 0;
}

int MakeStamps::bendConstraint( event* the_event ){

  current_bend->constrain( the_event->evt.cnstr );
  return 1;
}

int MakeStamps::bendEnd( event* the_event ){

  the_event->err_msg = current_bend->checkMe();
  if( the_event->err_msg != NULL ) return 0;
  
  return 1;
}

int MakeStamps::newTorsion( event* the_event ){
  
  current_torsion = new TorsionStamp;
  
  the_event->err_msg = current_mol->addTorsion( current_torsion,
                                                the_event->evt.blk_index );
  if( the_event->err_msg != NULL ) return 0;

  return 1;
}

int MakeStamps::torsionAssign( event* the_event ){

  switch( the_event->evt.asmt.asmt_type ){
    
  case STRING:
    current_torsion->assignString( the_event->evt.asmt.lhs,
                               the_event->evt.asmt.rhs.sval );
    return 1;
    break;

  case DOUBLE:
    current_torsion->assignDouble( the_event->evt.asmt.lhs,
                               the_event->evt.asmt.rhs.dval );
    return 1;
    break;

  case INT:
    current_torsion->assignInt( the_event->evt.asmt.lhs,
                            the_event->evt.asmt.rhs.ival );
    return 1;
    break;

  default:
    the_event->err_msg = strdup( "MakeStamp error. Invalid torsion"
                                 " assignment type" );
    return 0;
    break;
  }
  return 0;
}

int MakeStamps::torsionMembers( event* the_event ){

  if( the_event->evt.mbrs.nMembers == 4 ){
    
    current_torsion->members( the_event->evt.mbrs.memberList[0],
                              the_event->evt.mbrs.memberList[1],
                              the_event->evt.mbrs.memberList[2],
                              the_event->evt.mbrs.memberList[3]);
    return 1;
    
  } else {
    the_event->err_msg = strdup( "MakeStamp error. Wrong number of members "
                                 " in torsion");
    return 0;

  }
}

int MakeStamps::torsionConstraint( event* the_event ){

  current_torsion->constrain( the_event->evt.cnstr );
  return 1;
}

int MakeStamps::torsionEnd( event* the_event ){

  the_event->err_msg = current_torsion->checkMe();
  if( the_event->err_msg != NULL ) return 0;
  
  return 1;
}
Revision:	1153
Committed:	Tue May 11 04:21:52 2004 UTC (21 years, 5 months ago) by gezelter
File size:	15114 byte(s)
Log Message:	BASS changes for adding CutoffGroups to molecules. Also restructured the plethora of cutoff radii into one cutoffRadius and one switchingRadius. Also removed the useMolecularCutoffs keyword
#	User	Rev	Content
1	mmeineke	790	#include <stdlib.h>
2			#include <stdio.h>
3			#include <string.h>
4	mmeineke	377
5			#include "MakeStamps.hpp"
6			#include "MoleculeStamp.hpp"
7	gezelter	981	#include "RigidBodyStamp.hpp"
8	gezelter	1153	#include "CutoffGroupStamp.hpp"
9	mmeineke	377	#include "simError.h"
10			#ifdef IS_MPI
11			#include "mpiBASS.h"
12			#endif // is_mpi
13
14			LinkedMolStamp::~LinkedMolStamp(){
15			if( mol_stamp != NULL ) delete mol_stamp;
16			if( next != NULL ) delete next;
17			}
18
19			void LinkedMolStamp::add( LinkedMolStamp* newbie ){
20
21			if( next != NULL ) next->add( newbie );
22			else{
23			next = newbie;
24			next->setPrev( this );
25			}
26			}
27
28			MoleculeStamp* LinkedMolStamp::match( char* id ){
29
30			if( mol_stamp != NULL ){
31			if(!strcmp( mol_stamp->getID(), id )){
32
33			// make sure we aren't hiding somebody else with the same name
34			if(next != NULL ){
35			if( next->match( id ) != NULL){
36			sprintf( painCave.errMsg,
37			"Molecule Stamp Error. Two separate of declarations of "
38			"%s present.\n",
39			id );
40			painCave.isFatal = 1;
41			simError();
42			#ifdef IS_MPI
43			if( painCave.isEventLoop ){
44			if( worldRank == 0 ) mpiInterfaceExit();
45			}
46			#endif //is_mpi
47			}
48			else return mol_stamp;
49			}
50			else return mol_stamp;
51			}
52			}
53
54			if( next != NULL ) return next->match( id );
55
56			return NULL;
57			}
58
59			LinkedMolStamp* LinkedMolStamp::extract( char* id ){
60
61			if( mol_stamp != NULL ){
62			if(!strcmp( mol_stamp->getID(), id )){
63
64			// make sure we aren't hiding somebody else with the same name
65			if(next != NULL ){
66			if( next->match( id ) != NULL){
67			sprintf( painCave.errMsg,
68			"Molecule Stamp Error. Two separate of declarations of "
69			"%s present.\n",
70			id );
71			painCave.isFatal = 1;
72			simError();
73			#ifdef IS_MPI
74			if( painCave.isEventLoop ){
75			if( worldRank == 0 ) mpiInterfaceExit();
76			}
77			#endif //is_mpi
78			}
79			}
80
81			prev->setNext( next );
82			if( next != NULL ) next->setPrev( prev );
83			return this;
84			}
85			}
86
87			if( next != NULL ) return next->extract( id );
88
89			return NULL;
90			}
91
92			MakeStamps::MakeStamps(){
93
94			int i;
95	gezelter	747
96			hash_size = 47;
97			hash_shift = 4;
98	mmeineke	377
99			my_mols = new LinkedMolStamp*[hash_size];
100			for( i=0; i<hash_size; i++ ){
101			my_mols[i] = new LinkedMolStamp();
102			}
103
104			}
105
106			MakeStamps::~MakeStamps(){
107
108			int i;
109
110			for( i=0; i<hash_size; i++ ){
111			if( my_mols[i] != NULL ) delete my_mols[i];
112			}
113			delete[] my_mols;
114			}
115
116			int MakeStamps::hash( char* text ){
117
118			register unsigned short int i = 0; // loop counter
119			int key = 0; // the hash key
120
121			while( text[i] != '\0' ){
122
123			key = ( ( key << hash_shift ) + text[i] ) % hash_size;
124
125			i++;
126			}
127
128			if( key < 0 ){
129
130			// if the key is less than zero, we've had an overflow error
131
132			sprintf( painCave.errMsg,
133			"There has been an overflow error in the MakeStamps hash key.");
134			painCave.isFatal = 1;
135			simError();
136			#ifdef IS_MPI
137			if( painCave.isEventLoop ){
138			if( worldRank == 0 ) mpiInterfaceExit();
139			}
140			#endif //is_mpi
141			}
142
143			return key;
144			}
145
146			LinkedMolStamp* MakeStamps::extractMolStamp( char* the_id ){
147			int key;
148
149			key = hash( the_id );
150			if( my_mols[key] != NULL ){
151			return my_mols[key]->extract( the_id );
152			}
153
154			return NULL;
155			}
156
157			void MakeStamps::addMolStamp( MoleculeStamp* the_stamp ){
158
159			int key;
160			LinkedMolStamp* linked_mol;
161
162			key = hash( the_stamp->getID() );
163
164			linked_mol = new LinkedMolStamp;
165			linked_mol->setStamp( the_stamp );
166
167			my_mols[key]->add( linked_mol );
168
169			}
170
171
172			int MakeStamps::newMolecule( event* the_event ){
173
174			current_mol = new MoleculeStamp;
175			return 1;
176			}
177
178			int MakeStamps::moleculeAssign( event* the_event ){
179
180			switch( the_event->evt.asmt.asmt_type ){
181
182			case STRING:
183			the_event->err_msg = current_mol->assignString( the_event->evt.asmt.lhs,
184			the_event->evt.asmt.rhs.sval );
185			break;
186
187			case DOUBLE:
188			the_event->err_msg = current_mol->assignDouble( the_event->evt.asmt.lhs,
189			the_event->evt.asmt.rhs.dval );
190			break;
191
192			case INT:
193			the_event->err_msg = current_mol->assignInt( the_event->evt.asmt.lhs,
194			the_event->evt.asmt.rhs.ival );
195			break;
196
197			default:
198			the_event->err_msg = strdup( "MakeStamp error. Invalid molecule"
199			" assignment type" );
200			return 0;
201			break;
202			}
203			if( the_event->err_msg != NULL ) return 0;
204			return 1;
205			}
206
207			int MakeStamps::moleculeEnd( event* the_event ){
208
209			the_event->err_msg = current_mol->checkMe();
210			// if err_msg is set, then something is wrong
211			if( the_event->err_msg != NULL ) return 0;
212
213			addMolStamp( current_mol );
214			return 1;
215			}
216
217	gezelter	957	int MakeStamps::newRigidBody( event* the_event ){
218
219			current_rigidbody = new RigidBodyStamp;
220
221			the_event->err_msg = current_mol->addRigidBody( current_rigidbody,
222			the_event->evt.blk_index );
223			if( the_event->err_msg != NULL ) return 0;
224			return 1;
225			}
226
227			int MakeStamps::rigidBodyAssign( event* the_event ){
228
229			switch( the_event->evt.asmt.asmt_type ){
230
231			case STRING:
232			the_event->err_msg =
233			current_rigidbody->assignString( the_event->evt.asmt.lhs,
234			the_event->evt.asmt.rhs.sval );
235			if( the_event->err_msg != NULL ) return 0;
236			return 1;
237			break;
238
239			case DOUBLE:
240			the_event->err_msg =
241			current_rigidbody->assignDouble( the_event->evt.asmt.lhs,
242			the_event->evt.asmt.rhs.dval );
243			if( the_event->err_msg != NULL ) return 0;
244			return 1;
245			break;
246
247			case INT:
248			the_event->err_msg =
249			current_rigidbody->assignInt( the_event->evt.asmt.lhs,
250			the_event->evt.asmt.rhs.ival );
251			if( the_event->err_msg != NULL ) return 0;
252			return 1;
253			break;
254
255			default:
256			the_event->err_msg = strdup( "MakeStamp error. Invalid rigidBody"
257			" assignment type" );
258			return 0;
259			break;
260			}
261			return 0;
262			}
263
264	gezelter	998	int MakeStamps::rigidBodyMembers( event* the_event ){
265
266			int i;
267
268			if( the_event->evt.mbrs.nMembers > 0 ){
269
270	gezelter	1099	for (i = 0; i < the_event->evt.mbrs.nMembers; i++) {
271			current_rigidbody->addMember(the_event->evt.mbrs.memberList[i]);
272	gezelter	998	}
273
274			return 1;
275
276			} else {
277			the_event->err_msg = strdup( "MakeStamp error. No members in memberList "
278			" for this rigidBody.");
279			return 0;
280
281			}
282			}
283
284	gezelter	957	int MakeStamps::rigidBodyEnd( event* the_event ){
285
286			the_event->err_msg = current_rigidbody->checkMe();
287			if( the_event->err_msg != NULL ) return 0;
288
289			return 1;
290			}
291
292	gezelter	1153	int MakeStamps::newCutoffGroup( event* the_event ){
293
294			current_cutoffgroup = new CutoffGroupStamp;
295
296			the_event->err_msg = current_mol->addCutoffGroup( current_cutoffgroup,
297			the_event->evt.blk_index );
298			if( the_event->err_msg != NULL ) return 0;
299			return 1;
300			}
301
302			int MakeStamps::cutoffGroupAssign( event* the_event ){
303
304			switch( the_event->evt.asmt.asmt_type ){
305
306			case STRING:
307			the_event->err_msg =
308			current_cutoffgroup->assignString( the_event->evt.asmt.lhs,
309			the_event->evt.asmt.rhs.sval );
310			if( the_event->err_msg != NULL ) return 0;
311			return 1;
312			break;
313
314			case DOUBLE:
315			the_event->err_msg =
316			current_cutoffgroup->assignDouble( the_event->evt.asmt.lhs,
317			the_event->evt.asmt.rhs.dval );
318			if( the_event->err_msg != NULL ) return 0;
319			return 1;
320			break;
321
322			case INT:
323			the_event->err_msg =
324			current_cutoffgroup->assignInt( the_event->evt.asmt.lhs,
325			the_event->evt.asmt.rhs.ival );
326			if( the_event->err_msg != NULL ) return 0;
327			return 1;
328			break;
329
330			default:
331			the_event->err_msg = strdup( "MakeStamp error. Invalid CutoffGroup"
332			" assignment type" );
333			return 0;
334			break;
335			}
336			return 0;
337			}
338
339			int MakeStamps::cutoffGroupMembers( event* the_event ){
340
341			int i;
342
343			if( the_event->evt.mbrs.nMembers > 0 ){
344
345			for (i = 0; i < the_event->evt.mbrs.nMembers; i++) {
346			current_cutoffgroup->addMember(the_event->evt.mbrs.memberList[i]);
347			}
348
349			return 1;
350
351			} else {
352			the_event->err_msg = strdup( "MakeStamp error. No members in memberList "
353			" for this CutoffGroup.");
354			return 0;
355
356			}
357			}
358
359			int MakeStamps::cutoffGroupEnd( event* the_event ){
360
361			the_event->err_msg = current_cutoffgroup->checkMe();
362			if( the_event->err_msg != NULL ) return 0;
363
364			return 1;
365			}
366
367	gezelter	988	int MakeStamps::newAtom( event* the_event ){
368	mmeineke	377
369			current_atom = new AtomStamp;
370
371			the_event->err_msg = current_mol->addAtom( current_atom,
372			the_event->evt.blk_index );
373	gezelter	981
374	mmeineke	377	if( the_event->err_msg != NULL ) return 0;
375			return 1;
376			}
377
378			int MakeStamps::atomPosition( event* the_event ){
379
380			current_atom->setPosition( the_event->evt.pos.x,
381			the_event->evt.pos.y,
382			the_event->evt.pos.z );
383			return 1;
384			}
385
386
387			int MakeStamps::atomOrientation( event* the_event ){
388
389	gezelter	998	current_atom->setOrientation( the_event->evt.ornt.phi,
390			the_event->evt.ornt.theta,
391			the_event->evt.ornt.psi );
392	mmeineke	377	return 1;
393			}
394
395			int MakeStamps::atomAssign( event* the_event ){
396
397			switch( the_event->evt.asmt.asmt_type ){
398
399			case STRING:
400			the_event->err_msg =
401			current_atom->assignString( the_event->evt.asmt.lhs,
402			the_event->evt.asmt.rhs.sval );
403			if( the_event->err_msg != NULL ) return 0;
404			return 1;
405			break;
406
407			case DOUBLE:
408			the_event->err_msg =
409			current_atom->assignDouble( the_event->evt.asmt.lhs,
410			the_event->evt.asmt.rhs.dval );
411			if( the_event->err_msg != NULL ) return 0;
412			return 1;
413			break;
414
415			case INT:
416			the_event->err_msg =
417			current_atom->assignInt( the_event->evt.asmt.lhs,
418			the_event->evt.asmt.rhs.ival );
419			if( the_event->err_msg != NULL ) return 0;
420			return 1;
421			break;
422
423			default:
424			the_event->err_msg = strdup( "MakeStamp error. Invalid atom"
425			" assignment type" );
426			return 0;
427			break;
428			}
429			return 0;
430			}
431
432			int MakeStamps::atomEnd( event* the_event ){
433
434			the_event->err_msg = current_atom->checkMe();
435			if( the_event->err_msg != NULL ) return 0;
436
437			return 1;
438			}
439
440			int MakeStamps::newBond( event* the_event ){
441
442			current_bond = new BondStamp;
443
444			the_event->err_msg = current_mol->addBond( current_bond,
445			the_event->evt.blk_index );
446			if( the_event->err_msg != NULL ) return 0;
447
448			return 1;
449			}
450
451			int MakeStamps::bondAssign( event* the_event ){
452
453			switch( the_event->evt.asmt.asmt_type ){
454
455			case STRING:
456			current_bond->assignString( the_event->evt.asmt.lhs,
457			the_event->evt.asmt.rhs.sval );
458			return 1;
459			break;
460
461			case DOUBLE:
462			current_bond->assignDouble( the_event->evt.asmt.lhs,
463			the_event->evt.asmt.rhs.dval );
464			return 1;
465			break;
466
467			case INT:
468			current_bond->assignInt( the_event->evt.asmt.lhs,
469			the_event->evt.asmt.rhs.ival );
470			return 1;
471			break;
472
473			default:
474			the_event->err_msg = strdup( "MakeStamp error. Invalid bond"
475			" assignment type" );
476			return 0;
477			break;
478			}
479			return 0;
480			}
481
482	gezelter	988	int MakeStamps::bondMembers( event* the_event ){
483	gezelter	998
484			if( the_event->evt.mbrs.nMembers == 2 ){
485
486			current_bond->members( the_event->evt.mbrs.memberList[0],
487			the_event->evt.mbrs.memberList[1] );
488			return 1;
489	mmeineke	377
490	gezelter	998	} else {
491			the_event->err_msg = strdup( "MakeStamp error. Wrong number of members "
492			" in bond");
493			return 0;
494
495			}
496
497	mmeineke	377	}
498
499			int MakeStamps::bondConstraint( event* the_event ){
500
501			current_bond->constrain( the_event->evt.cnstr );
502			return 1;
503			}
504
505			int MakeStamps::bondEnd( event* the_event ){
506
507			the_event->err_msg = current_bond->checkMe();
508			if( the_event->err_msg != NULL ) return 0;
509
510			return 1;
511			}
512
513			int MakeStamps::newBend( event* the_event ){
514
515			current_bend = new BendStamp;
516
517			the_event->err_msg = current_mol->addBend( current_bend,
518			the_event->evt.blk_index );
519			if( the_event->err_msg != NULL ) return 0;
520
521			return 1;
522			}
523
524			int MakeStamps::bendAssign( event* the_event ){
525
526			switch( the_event->evt.asmt.asmt_type ){
527
528			case STRING:
529			current_bend->assignString( the_event->evt.asmt.lhs,
530			the_event->evt.asmt.rhs.sval );
531			return 1;
532			break;
533
534			case DOUBLE:
535			current_bend->assignDouble( the_event->evt.asmt.lhs,
536			the_event->evt.asmt.rhs.dval );
537			return 1;
538			break;
539
540			case INT:
541			current_bend->assignInt( the_event->evt.asmt.lhs,
542			the_event->evt.asmt.rhs.ival );
543			return 1;
544			break;
545
546			default:
547			the_event->err_msg = strdup( "MakeStamp error. Invalid bend"
548			" assignment type" );
549			return 0;
550			break;
551			}
552			return 0;
553			}
554
555	gezelter	988	int MakeStamps::bendMembers( event* the_event ){
556	mmeineke	377
557	gezelter	998
558			switch( the_event->evt.mbrs.nMembers ) {
559			case 3:
560			current_bend->members( the_event->evt.mbrs.memberList[0],
561			the_event->evt.mbrs.memberList[1],
562			the_event->evt.mbrs.memberList[2]);
563			return 1;
564			break;
565			case 2:
566			current_bend->members( the_event->evt.mbrs.memberList[0],
567			the_event->evt.mbrs.memberList[1],
568			0 );
569			return 1;
570			break;
571			default:
572			the_event->err_msg = strdup( "MakeStamp error. Wrong number of members "
573			"in bend.");
574			return 0;
575			break;
576			}
577			return 0;
578	mmeineke	377	}
579
580			int MakeStamps::bendConstraint( event* the_event ){
581
582			current_bend->constrain( the_event->evt.cnstr );
583			return 1;
584			}
585
586			int MakeStamps::bendEnd( event* the_event ){
587
588			the_event->err_msg = current_bend->checkMe();
589			if( the_event->err_msg != NULL ) return 0;
590
591			return 1;
592			}
593
594			int MakeStamps::newTorsion( event* the_event ){
595
596			current_torsion = new TorsionStamp;
597
598			the_event->err_msg = current_mol->addTorsion( current_torsion,
599			the_event->evt.blk_index );
600			if( the_event->err_msg != NULL ) return 0;
601
602			return 1;
603			}
604
605			int MakeStamps::torsionAssign( event* the_event ){
606
607			switch( the_event->evt.asmt.asmt_type ){
608
609			case STRING:
610			current_torsion->assignString( the_event->evt.asmt.lhs,
611			the_event->evt.asmt.rhs.sval );
612			return 1;
613			break;
614
615			case DOUBLE:
616			current_torsion->assignDouble( the_event->evt.asmt.lhs,
617			the_event->evt.asmt.rhs.dval );
618			return 1;
619			break;
620
621			case INT:
622			current_torsion->assignInt( the_event->evt.asmt.lhs,
623			the_event->evt.asmt.rhs.ival );
624			return 1;
625			break;
626
627			default:
628			the_event->err_msg = strdup( "MakeStamp error. Invalid torsion"
629			" assignment type" );
630			return 0;
631			break;
632			}
633			return 0;
634			}
635
636	gezelter	988	int MakeStamps::torsionMembers( event* the_event ){
637	mmeineke	377
638	gezelter	998	if( the_event->evt.mbrs.nMembers == 4 ){
639
640			current_torsion->members( the_event->evt.mbrs.memberList[0],
641			the_event->evt.mbrs.memberList[1],
642			the_event->evt.mbrs.memberList[2],
643			the_event->evt.mbrs.memberList[3]);
644			return 1;
645
646			} else {
647			the_event->err_msg = strdup( "MakeStamp error. Wrong number of members "
648			" in torsion");
649			return 0;
650
651			}
652	mmeineke	377	}
653
654			int MakeStamps::torsionConstraint( event* the_event ){
655
656			current_torsion->constrain( the_event->evt.cnstr );
657			return 1;
658			}
659
660			int MakeStamps::torsionEnd( event* the_event ){
661
662			the_event->err_msg = current_torsion->checkMe();
663			if( the_event->err_msg != NULL ) return 0;
664
665			return 1;
666			}