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rewriting molConfig, renamed to mdInitiaise. Driving all creation of molecules from within moleculeCloud.

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This commit is contained in:
graham
2009-01-05 17:42:35 +00:00
parent 2aa5242f27
commit fa0717dd00
29 changed files with 384 additions and 148 deletions
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97
applications/utilities/preProcessing/mdInitialise/molConfig_old/startingPoint.H Normal file
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scalar xMax = 0;
scalar yMax = 0;
scalar zMax = 0;
scalar xMin = 0;
scalar yMin = 0;
scalar zMin = 0;
label xMaxPtLabel = 0;
label yMaxPtLabel = 0;
label zMaxPtLabel = 0;
label xMinPtLabel = 0;
label yMinPtLabel = 0;
label zMinPtLabel = 0;
forAll (cellZoneI[cZ], nC)
{
const labelList& cellPointsJ = mesh_.cellPoints()[cellZoneI[cZ][nC]];
forAll(cellPointsJ, nP)
{
const point& ptI = mesh_.points()[cellPointsJ[nP]];
const label& ptILabel = cellPointsJ[nP];
if (ptI.x() > xMax || nC == 0)
{
xMax = ptI.x();
xMaxPtLabel = ptILabel;
}
if (ptI.y() > yMax || nC == 0)
{
yMax = ptI.y();
yMaxPtLabel = ptILabel;
}
if (ptI.z() > zMax || nC == 0)
{
zMax = ptI.z();
zMaxPtLabel = ptILabel;
}
if (ptI.x() < xMin || nC == 0)
{
xMin = ptI.x();
xMinPtLabel = ptILabel;
}
if (ptI.y() < yMin || nC == 0)
{
yMin = ptI.y();
yMinPtLabel = ptILabel;
}
if (ptI.z() < zMin || nC == 0)
{
zMin = ptI.z();
zMinPtLabel = ptILabel;
}
}
}
// Info << "Xmax: label = " << xMaxPtLabel2 << "; vector = " <<mesh_.points()[xMaxPtLabel2]
// <<"; x-component = " << mesh_.points()[xMaxPtLabel2].x() << endl;
// Info << "Ymax: label = " << yMaxPtLabel2 << "; vector = " <<mesh_.points()[yMaxPtLabel2]
// <<"; y-component = " << mesh_.points()[yMaxPtLabel2].y() << endl;
// Info << "Zmax: label = " << zMaxPtLabel2 << "; vector = " <<mesh_.points()[zMaxPtLabel2]
// <<"; z-component = " << mesh_.points()[zMaxPtLabel2].z() << endl;
//
// Info << "Xmin: label = " << xMinPtLabel << "; vector = " <<mesh_.points()[xMinPtLabel]
// <<"; x-component = " << mesh_.points()[xMinPtLabel].x() << endl;
// Info << "Ymin: label = " << yMinPtLabel << "; vector = " <<mesh_.points()[yMinPtLabel]
// <<"; y-component = " << mesh_.points()[yMinPtLabel].y() << endl;
// Info << "Zmin: label = " << zMinPtLabel << "; vector = " <<mesh_.points()[zMinPtLabel]
// <<"; z-component = " << mesh_.points()[zMinPtLabel].z() << endl;
scalar xMid =
(mesh_.points()[xMaxPtLabel].x()
+ mesh_.points()[xMinPtLabel].x()) / 2;
scalar yMid =
(mesh_.points()[yMaxPtLabel].y()
+ mesh_.points()[yMinPtLabel].y()) / 2;
scalar zMid =
(mesh_.points()[zMaxPtLabel].z()
+ mesh_.points()[zMinPtLabel].z()) / 2;
vector rS(xMid, yMid, zMid);
// Info << "\t The Estimated Starting Point: " << rS << endl;