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root/group/trunk/OOPSE/libmdtools/SimInfo.hpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 767 by tim, Tue Sep 16 20:02:11 2003 UTC vs.
Revision 859 by mmeineke, Mon Nov 10 21:50:36 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 ndfTrans;   // number of translational degrees of freedom
40 <  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 57 | 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 86 | Line 86 | class SimInfo{ (public)
86    int useGB;
87    int useEAM;
88    
89 +  bool useInitXSstate;
90 +  double orthoTolerance;
91  
92    double dt, run_time;           // the time step and total time
93    double sampleTime, statusTime; // the position and energy dump frequencies
# Line 97 | Line 99 | class SimInfo{ (public)
99    int n_mol;           // n_molecules;
100    Molecule* molecules; // the array of molecules
101    
102 <  int nComponents;           // the number of componentsin the system
102 >  int nComponents;           // the number of components in the system
103    int* componentsNmol;       // the number of molecules of each component
104    MoleculeStamp** compStamps;// the stamps matching the components
105    LinkedMolStamp* headStamp; // list of stamps used in the simulation
# Line 120 | Line 122 | class SimInfo{ (public)
122  
123    // sets the internal function pointer to fortran.
124  
125 <  void setInternal( void (*fSetup) setFortranSimList,
126 <                    void (*fBox) setFortranBoxList,
127 <                    void (*fCut) notifyFortranCutOffList ){
125 >  void setInternal( setFortranSim_TD fSetup,
126 >                    setFortranBox_TD fBox,
127 >                    notifyFortranCutOff_TD fCut){
128      setFsimulation = fSetup;
129      setFortranBoxSize = fBox;
130      notifyFortranCutOffs = fCut;
# Line 137 | Line 139 | class SimInfo{ (public)
139    void getBoxM( double theBox[3][3] );
140    void scaleBox( double scale );
141    
142 <  void setRcut( double theRcut );
143 <  void setEcr( double theEcr );
144 <  void setEcr( double theEcr, double theEst );
142 >  void setDefaultRcut( double theRcut );
143 >  void setDefaultEcr( double theEcr );
144 >  void setDefaultEcr( double theEcr, double theEst );
145 >  void checkCutOffs( void );
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 162 | Line 166 | class SimInfo{ (public)
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 175 | Line 183 | class SimInfo{ (public)
183  
184    SimState* myConfiguration;
185  
186 <  double origRcut, origEcr;
179 <  int boxIsInit, haveOrigRcut, haveOrigEcr;
186 >  int boxIsInit, haveRcut, haveEcr;
187  
181 –  double oldEcr;
182 –  double oldRcut;
183 –
188    double rList, rCut; // variables for the neighborlist
189    double ecr;             // the electrostatic cutoff radius
190    double est;             // the electrostatic skin thickness
191    double maxCutoff;
192 +
193 +  double distXY;
194 +  double distYZ;
195 +  double distZX;
196 +
197 +
198    
199    void calcHmatInv( void );
200    void calcBoxL();
201 <  void checkCutOffs( void );
201 >  double calcMaxCutOff();
202  
203 +
204    // private function to initialize the fortran side of the simulation
205 <  void (*setFsimulation) setFortranSimList;
205 >  setFortranSim_TD setFsimulation;
206  
207 <  void (*setFortranBoxSize) setFortranBoxList;
207 >  setFortranBox_TD setFortranBoxSize;
208    
209 <  void (*notifyFortranCutOffs) notifyFortranCutOffList;
209 >  notifyFortranCutOff_TD notifyFortranCutOffs;
210    
211    //Addtional Properties of SimInfo
212    map<string, GenericData*> properties;

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