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root/group/branches/new-templateless/OOPSE/libmdtools/SimInfo.hpp
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Comparing:
trunk/OOPSE/libmdtools/SimInfo.hpp (file contents), Revision 643 by mmeineke, Mon Jul 21 21:27:40 2003 UTC vs.
branches/new-templateless/OOPSE/libmdtools/SimInfo.hpp (file contents), Revision 851 by mmeineke, Wed Nov 5 19:18:17 2003 UTC

# Line 1 | Line 1
1   #ifndef __SIMINFO_H__
2   #define __SIMINFO_H__
3  
4 –
5 –
4   #include "Atom.hpp"
5   #include "Molecule.hpp"
6   #include "AbstractClasses.hpp"
7   #include "MakeStamps.hpp"
8 + #include "SimState.hpp"
9  
10   #define __C
11   #include "fSimulation.h"
12   #include "fortranWrapDefines.hpp"
13 + #include "GenericData.hpp"
14  
15  
16  
# Line 19 | Line 19 | class SimInfo{ (public)
19   public:
20  
21    SimInfo();
22 <  ~SimInfo(){}
22 >  ~SimInfo();
23  
24    int n_atoms; // the number of atoms
25    Atom **atoms; // the array of atom objects
26    
27    double tau[9]; // the stress tensor
28  
29 <  unsigned int n_bonds;    // number of bends
30 <  unsigned int n_bends;    // number of bends
31 <  unsigned int n_torsions; // number of torsions
32 <  unsigned int n_oriented; // number of of atoms with orientation
33 <  unsigned int ndf;        // number of actual degrees of freedom
34 <  unsigned int ndfRaw;     // number of settable degrees of freedom
29 >  int n_bonds;    // number of bends
30 >  int n_bends;    // number of bends
31 >  int n_torsions; // number of torsions
32 >  int n_oriented; // number of of atoms with orientation
33 >  int ndf;        // number of actual degrees of freedom
34 >  int ndfRaw;     // number of settable degrees of freedom
35 >  int ndfTrans;   // number of translational degrees of freedom
36 >  int nZconstraints; // the number of zConstraints
37  
38 <  unsigned int setTemp;   // boolean to set the temperature at each sampleTime
38 >  int setTemp;   // boolean to set the temperature at each sampleTime
39 >  int resetIntegrator; // boolean to reset the integrator
40  
41 <  unsigned int n_dipoles; // number of dipoles
41 >  int n_dipoles; // number of dipoles
42  
43  
44    int n_exclude;  // the # of pairs excluded from long range forces
# Line 50 | Line 53 | class SimInfo{ (public)
53  
54    int n_constraints; // the number of constraints on the system
55  
56 <  unsigned int n_SRI;   // the number of short range interactions
56 >  int n_SRI;   // the number of short range interactions
57  
58    double lrPot; // the potential energy from the long range calculations.
59  
# Line 85 | Line 88 | class SimInfo{ (public)
88    double target_temp;            // the target temperature of the system
89    double thermalTime;            // the temp kick interval
90    double currentTime;            // Used primarily for correlation Functions
91 +  double resetTime;              // Use to reset the integrator periodically
92  
93    int n_mol;           // n_molecules;
94    Molecule* molecules; // the array of molecules
95    
96 <  int nComponents;           // the number of componentsin the system
96 >  int nComponents;           // the number of components in the system
97    int* componentsNmol;       // the number of molecules of each component
98    MoleculeStamp** compStamps;// the stamps matching the components
99    LinkedMolStamp* headStamp; // list of stamps used in the simulation
# Line 103 | Line 107 | class SimInfo{ (public)
107    char sampleName[300]; // the name of the dump file to be written
108    char statusName[300]; // the name of the stat file to be written
109  
110 <
110 >  int seed;                    //seed for random number generator
111    // refreshes the sim if things get changed (load balanceing, volume
112    // adjustment, etc.)
113  
# Line 112 | Line 116 | class SimInfo{ (public)
116  
117    // sets the internal function pointer to fortran.
118  
119 <  void setInternal( void (*fSetup) setFortranSimList,
120 <                    void (*fBox) setFortranBoxList,
121 <                    void (*fCut) notifyFortranCutOffList ){
119 >  void setInternal( setFortranSim_TD fSetup,
120 >                    setFortranBox_TD fBox,
121 >                    notifyFortranCutOff_TD fCut){
122      setFsimulation = fSetup;
123      setFortranBoxSize = fBox;
124      notifyFortranCutOffs = fCut;
# Line 122 | Line 126 | class SimInfo{ (public)
126  
127    int getNDF();
128    int getNDFraw();
129 +  int getNDFtranslational();
130  
131    void setBox( double newBox[3] );
132    void setBoxM( double newBox[3][3] );
# Line 129 | Line 134 | class SimInfo{ (public)
134    void scaleBox( double scale );
135    
136    void setRcut( double theRcut );
137 +  void setDefaultRcut( double theRcut );
138    void setEcr( double theEcr );
139 +  void setDefaultEcr( double theEcr );
140    void setEcr( double theEcr, double theEst );
141 +  void setDefaultEcr( double theEcr, double theEst );
142 +  void checkCutOffs( void );
143  
144    double getRcut( void )  { return rCut; }
145    double getRlist( void ) { return rList; }
146    double getEcr( void )   { return ecr; }
147    double getEst( void )   { return est; }
148 +  double getMaxCutoff( void ) { return maxCutoff; }
149  
150 <  void setTime( double theTime ) { currentTime = theTime };
151 <  void incrTime( double dt ) { currentTime += dt; }
152 <  void decrTime( double dt ) { currentTime -= dt; }
153 <  double getTime( void ) { return currentTime };
150 >  void setTime( double theTime ) { currentTime = theTime; }
151 >  void incrTime( double the_dt ) { currentTime += the_dt; }
152 >  void decrTime( double the_dt ) { currentTime -= the_dt; }
153 >  double getTime( void ) { return currentTime; }
154  
155    void wrapVector( double thePos[3] );
156  
# Line 151 | Line 161 | class SimInfo{ (public)
161    void printMat3(double A[3][3]);
162    void printMat9(double A[9]);
163    double matDet3(double m[3][3]);
164 +  double matTrace3(double m[3][3]);
165 +
166 +  void crossProduct3(double a[3],double b[3], double out[3]);
167 +  double dotProduct3(double a[3], double b[3]);
168 +  double length3(double a[3]);
169    
170 +  SimState* getConfiguration( void ) { return myConfiguration; }
171 +  
172 +  GenericData* getProperty(char* propName);
173 +  GenericData* getProperties() {return properties; }
174 +
175 +  int getSeed(void) {  return seed; }
176 +  void setSeed(int theSeed) {  seed = theSeed;}
177 +
178   private:
179  
180 +  SimState* myConfiguration;
181 +
182    double origRcut, origEcr;
183    int boxIsInit, haveOrigRcut, haveOrigEcr;
184  
# Line 164 | Line 189 | class SimInfo{ (public)
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    void calcHmatInv( void );
198    void calcBoxL();
199 <  void checkCutOffs( void );
199 >  double calcMaxCutOff();
200  
201 +
202    // private function to initialize the fortran side of the simulation
203 <  void (*setFsimulation) setFortranSimList;
203 >  setFortranSim_TD setFsimulation;
204  
205 <  void (*setFortranBoxSize) setFortranBoxList;
205 >  setFortranBox_TD setFortranBoxSize;
206    
207 <  void (*notifyFortranCutOffs) notifyFortranCutOffList;
207 >  notifyFortranCutOff_TD notifyFortranCutOffs;
208 >  
209 >  //Addtional Properties of SimInfo
210 >  GenericData* properties;
211  
212   };
213  

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