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root/group/trunk/OOPSE/utils/sysbuilder/latticeBilayer.cpp
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Comparing trunk/OOPSE/utils/sysbuilder/latticeBilayer.cpp (file contents):
Revision 874 by mmeineke, Fri Nov 21 20:10:02 2003 UTC vs.
Revision 943 by mmeineke, Wed Jan 14 16:28:37 2004 UTC

# Line 611 | Line 611 | int buildLatticeBilayer(double aLat,
611    int targetNlipids, targetNwaters;
612    double targetWaterLipidRatio;
613    double maxZ, minZ, zHeight;
614 –  double maxY, minY;
615 –  double maxX, minX;
614    
615    molStart = NULL;
616  
# Line 787 | Line 785 | int buildLatticeBilayer(double aLat,
785    }
786  
787    atoms[0]->getPos( myPos );
790 –
791 –  maxX = myPos[0];
792 –  minX = myPos[0];
793 –
794 –  maxY = myPos[1];
795 –  minY = myPos[1];
788  
789    maxZ = myPos[2];
790    minZ = myPos[2];
791  
792    for(i=0;i<nAtoms;i++){
793      atoms[i]->getPos( myPos );
802 –    minX = (minX > myPos[0]) ? myPos[0] : minX;
803 –    maxX = (maxX < myPos[0]) ? myPos[0] : maxX;
794  
805 –    minY = (minY > myPos[1]) ? myPos[1] : minY;
806 –    maxY = (maxY < myPos[1]) ? myPos[1] : maxY;
807 –
795      minZ = (minZ > myPos[2]) ? myPos[2] : minZ;
796      maxZ = (maxZ < myPos[2]) ? myPos[2] : maxZ;
797    }
798  
812 –  boxX = (maxX - minX)+2.0;
813 –  boxY = (maxY - minY)+2.0;
799    boxZ = (maxZ - minZ)+2.0;
800  
801    double centerX, centerY, centerZ;
802    
803 <  centerX = ((maxX - minX) / 2.0) + minX;
804 <  centerY = ((maxY - minY) / 2.0) + minY;
803 >  centerX = (boxX / 2.0);
804 >  centerY = (boxY / 2.0);
805    centerZ = ((maxZ - minZ) / 2.0) + minZ;
806  
807    // set up water coordinates

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