--- trunk/src/brains/Snapshot.cpp 2010/01/06 21:06:59 1401 +++ branches/development/src/brains/Snapshot.cpp 2011/04/27 21:49:59 1550 @@ -59,7 +59,6 @@ namespace OpenMD { hmat_ = m; invHmat_ = hmat_.inverse(); - //prepare fortran Hmat RealType fortranHmat[9]; RealType fortranInvHmat[9]; @@ -115,7 +114,7 @@ namespace OpenMD { } //notify fortran simulation box has changed - setFortranBox(fortranHmat, fortranInvHmat, &orthoRhombic_); + // setFortranBox(fortranHmat, fortranInvHmat, &orthoRhombic_); } @@ -137,7 +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++) { @@ -152,10 +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() { @@ -184,6 +184,5 @@ namespace OpenMD { } return COMw_; } - }