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root/OpenMD/branches/development/src/hydrodynamics/Ellipsoid.cpp
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Comparing trunk/src/hydrodynamics/Ellipsoid.cpp (file contents):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1129 by chrisfen, Fri Apr 20 18:15:48 2007 UTC

# Line 76 | Line 76 | namespace oopse {
76      return boundary;
77    }
78    
79 <  HydroProps Ellipsoid::getHydroProps(RealType viscosity, RealType temperature) {
79 >  HydroProp* Ellipsoid::getHydroProp(RealType viscosity, RealType temperature) {
80      
81      RealType a = rMinor_;
82      RealType b = rMajor_;
# Line 91 | Line 91 | namespace oopse {
91        S = 2.0/sqrt(b2 - a2) * atan(sqrt(b2-a2)/a);
92      }
93      
94 <    RealType P = 1.0/(a2 - b2) * (S - 2.0/a);
95 <    RealType Q = 0.5/(a2-b2) * (2.0*a/b2 - S);
94 >    //RealType P = 1.0/(a2 - b2) * (S - 2.0/a);
95 >    //RealType Q = 0.5/(a2-b2) * (2.0*a/b2 - S);
96      
97      RealType transMinor = 16.0 * NumericConstant::PI * viscosity * (a2 - b2) /((2.0*a2-b2)*S -2.0*a);
98      RealType transMajor = 32.0 * NumericConstant::PI * viscosity * (a2 - b2) /((2.0*a2-3.0*b2)*S +2.0*a);
# Line 100 | Line 100 | namespace oopse {
100      RealType rotMajor = 32.0/3.0 * NumericConstant::PI * viscosity *(a2*a2 - b2*b2)/((2.0*a2-b2)*S-2.0*a);
101      
102      
103 <    HydroProps props;
103 >    Mat6x6d Xi, XiCopy, D;
104      
105 <    props.Xi(0,0) = transMajor;
106 <    props.Xi(1,1) = transMajor;
107 <    props.Xi(2,2) = transMinor;
108 <    props.Xi(3,3) = rotMajor;
109 <    props.Xi(4,4) = rotMajor;
110 <    props.Xi(5,5) = rotMinor;
105 >    Xi(0,0) = transMajor;
106 >    Xi(1,1) = transMajor;
107 >    Xi(2,2) = transMinor;
108 >    Xi(3,3) = rotMajor;
109 >    Xi(4,4) = rotMajor;
110 >    Xi(5,5) = rotMinor;
111      
112      const RealType convertConstant = 6.023; //convert poise.angstrom to amu/fs
113 <    props.Xi *= convertConstant;    
113 >    Xi *= convertConstant;    
114      
115 <    Mat6x6d XiCopy = props.Xi;
116 <    invertMatrix(XiCopy, props.D);
115 >    XiCopy = Xi;
116 >    invertMatrix(XiCopy, D);
117      RealType kt = OOPSEConstant::kB * temperature;
118 <    props.D *= kt;
119 <    props.Xi *= OOPSEConstant::kb * temperature;
118 >    D *= kt;
119 >    Xi *= OOPSEConstant::kb * temperature;
120    
121 <    return props;
121 >    HydroProp* hprop = new HydroProp(V3Zero, Xi, D);
122  
123 +    return hprop;
124 +
125    }  
126   }

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