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root/group/branches/no-template-branch/OOPSE/libmdtools/SimInfo.hpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 708 by tim, Wed Aug 20 22:23:34 2003 UTC vs.
Revision 781 by tim, Mon Sep 22 23:07:57 2003 UTC

# Line 36 | Line 36 | class SimInfo{ (public)
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
41  
42    unsigned int setTemp;   // boolean to set the temperature at each sampleTime
43 +  unsigned int resetIntegrator; // boolean to reset the integrator
44  
45    unsigned int n_dipoles; // number of dipoles
46  
# Line 90 | Line 92 | class SimInfo{ (public)
92    double target_temp;            // the target temperature of the system
93    double thermalTime;            // the temp kick interval
94    double currentTime;            // Used primarily for correlation Functions
95 +  double resetTime;              // Use to reset the integrator periodically
96  
97    int n_mol;           // n_molecules;
98    Molecule* molecules; // the array of molecules
# Line 127 | 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 156 | Line 160 | class SimInfo{ (public)
160    void printMat3(double A[3][3]);
161    void printMat9(double A[9]);
162    double matDet3(double m[3][3]);
163 +  double matTrace3(double m[3][3]);
164  
165 +  void crossProduct3(double a[3],double b[3], double out[3]);
166 +  double dotProduct3(double a[3], double b[3]);
167 +  double length3(double a[3]);
168 +  
169    SimState* getConfiguration( void ) { return myConfiguration; }
170    
171    void addProperty(GenericData* prop);
# Line 180 | 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 +  double calcMaxCutOff();
200    void checkCutOffs( void );
201  
202    // private function to initialize the fortran side of the simulation

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