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root/OpenMD/branches/development/src/brains/SimInfo.cpp
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Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 1102 by chuckv, Tue Dec 5 00:17:24 2006 UTC vs.
Revision 1103 by chuckv, Fri Dec 29 20:21:53 2006 UTC

# Line 1454 | Line 1454 | namespace oopse {
1454    void SimInfo::setIOIndexToIntegrableObject(const std::vector<StuntDouble*>& v) {
1455      IOIndexToIntegrableObject= v;
1456    }
1457 +
1458 +  /* Returns the Volume of the simulation based on a ellipsoid with semi-axes
1459 +     based on the radius of gyration V=4/3*Pi*R_1*R_2*R_3
1460 +     where R_i are related to the principle inertia moments R_i = sqrt(C*I_i/N), this reduces to
1461 +     V = 4/3*Pi*(C/N)^3/2*sqrt(det(I)). See S.E. Baltazar et. al. Comp. Mat. Sci. 37 (2006) 526-536.
1462 +  */
1463 +  void SimInfo::getGyrationalVolume(RealType &volume){
1464 +    Mat3x3d intTensor;
1465 +    RealType det;
1466 +    Vector3d dummyAngMom;
1467 +    RealType sysconstants;
1468 +    RealType geomCnst;
1469  
1470 +    geomCnst = 3.0/2.0;
1471 +    /* Get the inertial tensor and angular momentum for free*/
1472 +    getInertiaTensor(intTensor,dummyAngMom);
1473 +    
1474 +    det = intTensor.determinant();
1475 +    sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_;
1476 +    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(det);
1477 +    return;
1478 +  }
1479 +
1480 +  void SimInfo::getGyrationalVolume(RealType &volume, RealType &detI){
1481 +    Mat3x3d intTensor;
1482 +    Vector3d dummyAngMom;
1483 +    RealType sysconstants;
1484 +    RealType geomCnst;
1485 +
1486 +    geomCnst = 3.0/2.0;
1487 +    /* Get the inertial tensor and angular momentum for free*/
1488 +    getInertiaTensor(intTensor,dummyAngMom);
1489 +    
1490 +    detI = intTensor.determinant();
1491 +    sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_;
1492 +    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(detI);
1493 +    return;
1494 +  }
1495   /*
1496     void SimInfo::setStuntDoubleFromGlobalIndex(std::vector<StuntDouble*> v) {
1497        assert( v.size() == nAtoms_ + nRigidBodies_);

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