ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/SimInfo.hpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 746 by mmeineke, Thu Sep 4 21:48:35 2003 UTC vs.
Revision 841 by mmeineke, Wed Oct 29 17:55:28 2003 UTC

# Line 30 | Line 30 | class SimInfo{ (public)
30    
31    double tau[9]; // the stress tensor
32  
33 <  unsigned int n_bonds;    // number of bends
34 <  unsigned int n_bends;    // number of bends
35 <  unsigned int n_torsions; // number of torsions
36 <  unsigned int n_oriented; // number of of atoms with orientation
37 <  unsigned int ndf;        // number of actual degrees of freedom
38 <  unsigned int ndfRaw;     // number of settable degrees of freedom
39 <  unsigned int nZconstraints; // the number of zConstraints
33 >  int n_bonds;    // number of bends
34 >  int n_bends;    // number of bends
35 >  int n_torsions; // number of torsions
36 >  int n_oriented; // number of of atoms with orientation
37 >  int ndf;        // number of actual degrees of freedom
38 >  int ndfRaw;     // number of settable degrees of freedom
39 >  int ndfTrans;   // number of translational degrees of freedom
40 >  int nZconstraints; // the number of zConstraints
41  
42 <  unsigned int setTemp;   // boolean to set the temperature at each sampleTime
43 <  unsigned int resetIntegrator; // boolean to reset the integrator
42 >  int setTemp;   // boolean to set the temperature at each sampleTime
43 >  int resetIntegrator; // boolean to reset the integrator
44  
45 <  unsigned int n_dipoles; // number of dipoles
45 >  int n_dipoles; // number of dipoles
46  
47  
48    int n_exclude;  // the # of pairs excluded from long range forces
# Line 56 | Line 57 | class SimInfo{ (public)
57  
58    int n_constraints; // the number of constraints on the system
59  
60 <  unsigned int n_SRI;   // the number of short range interactions
60 >  int n_SRI;   // the number of short range interactions
61  
62    double lrPot; // the potential energy from the long range calculations.
63  
# Line 96 | Line 97 | class SimInfo{ (public)
97    int n_mol;           // n_molecules;
98    Molecule* molecules; // the array of molecules
99    
100 <  int nComponents;           // the number of componentsin the system
100 >  int nComponents;           // the number of components in the system
101    int* componentsNmol;       // the number of molecules of each component
102    MoleculeStamp** compStamps;// the stamps matching the components
103    LinkedMolStamp* headStamp; // list of stamps used in the simulation
# Line 119 | Line 120 | class SimInfo{ (public)
120  
121    // sets the internal function pointer to fortran.
122  
123 <  void setInternal( void (*fSetup) setFortranSimList,
124 <                    void (*fBox) setFortranBoxList,
125 <                    void (*fCut) notifyFortranCutOffList ){
123 >  void setInternal( setFortranSim_TD fSetup,
124 >                    setFortranBox_TD fBox,
125 >                    notifyFortranCutOff_TD fCut){
126      setFsimulation = fSetup;
127      setFortranBoxSize = fBox;
128      notifyFortranCutOffs = fCut;
# Line 129 | Line 130 | class SimInfo{ (public)
130  
131    int getNDF();
132    int getNDFraw();
133 +  int getNDFtranslational();
134  
135    void setBox( double newBox[3] );
136    void setBoxM( double newBox[3][3] );
# Line 136 | Line 138 | class SimInfo{ (public)
138    void scaleBox( double scale );
139    
140    void setRcut( double theRcut );
141 +  void setDefaultRcut( double theRcut );
142    void setEcr( double theEcr );
143 +  void setDefaultEcr( double theEcr );
144    void setEcr( double theEcr, double theEst );
145 +  void setDefaultEcr( double theEcr, double theEst );
146  
147    double getRcut( void )  { return rCut; }
148    double getRlist( void ) { return rList; }
149    double getEcr( void )   { return ecr; }
150    double getEst( void )   { return est; }
151 +  double getMaxCutoff( void ) { return maxCutoff; }
152  
153    void setTime( double theTime ) { currentTime = theTime; }
154 <  void incrTime( double dt ) { currentTime += dt; }
155 <  void decrTime( double dt ) { currentTime -= dt; }
154 >  void incrTime( double the_dt ) { currentTime += the_dt; }
155 >  void decrTime( double the_dt ) { currentTime -= the_dt; }
156    double getTime( void ) { return currentTime; }
157  
158    void wrapVector( double thePos[3] );
# Line 158 | Line 164 | class SimInfo{ (public)
164    void printMat3(double A[3][3]);
165    void printMat9(double A[9]);
166    double matDet3(double m[3][3]);
167 +  double matTrace3(double m[3][3]);
168  
169 +  void crossProduct3(double a[3],double b[3], double out[3]);
170 +  double dotProduct3(double a[3], double b[3]);
171 +  double length3(double a[3]);
172 +  
173    SimState* getConfiguration( void ) { return myConfiguration; }
174    
175    void addProperty(GenericData* prop);
# Line 182 | Line 193 | class SimInfo{ (public)
193    double ecr;             // the electrostatic cutoff radius
194    double est;             // the electrostatic skin thickness
195    double maxCutoff;
196 +
197 +  double distXY;
198 +  double distYZ;
199 +  double distZX;
200    
201    void calcHmatInv( void );
202    void calcBoxL();
203 +  double calcMaxCutOff();
204    void checkCutOffs( void );
205  
206    // private function to initialize the fortran side of the simulation
207 <  void (*setFsimulation) setFortranSimList;
207 >  setFortranSim_TD setFsimulation;
208  
209 <  void (*setFortranBoxSize) setFortranBoxList;
209 >  setFortranBox_TD setFortranBoxSize;
210    
211 <  void (*notifyFortranCutOffs) notifyFortranCutOffList;
211 >  notifyFortranCutOff_TD notifyFortranCutOffs;
212    
213    //Addtional Properties of SimInfo
214    map<string, GenericData*> properties;

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines