--- trunk/src/brains/Snapshot.cpp 2009/11/25 20:02:06 1390 +++ branches/development/src/brains/Snapshot.cpp 2011/01/17 21:34:36 1540 @@ -51,13 +51,14 @@ #include "utils/NumericConstant.hpp" #include "utils/simError.h" #include "utils/Utility.hpp" +#include + namespace OpenMD { void Snapshot::setHmat(const Mat3x3d& m) { hmat_ = m; invHmat_ = hmat_.inverse(); - //prepare fortran Hmat RealType fortranHmat[9]; RealType fortranInvHmat[9]; @@ -135,7 +136,10 @@ namespace OpenMD { // calc the wrapped real coordinates from the wrapped scaled coordinates pos = hmat_ * scaled; - } else {//if it is orthoRhombic, we could improve efficiency by only caculating the diagonal element + } else { + + // if it is orthoRhombic, we could improve efficiency by only + // caculating the diagonal element // calc the scaled coordinates. for (i=0; i<3; i++) { @@ -150,10 +154,8 @@ namespace OpenMD { // calc the wrapped real coordinates from the wrapped scaled coordinates for (i=0; i<3; i++) { pos[i] = scaled[i] * hmat_(i, i); - } - + } } - } Vector3d Snapshot::getCOM() { @@ -182,6 +184,5 @@ namespace OpenMD { } return COMw_; } - }