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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8498 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-07-25 15:16:20 +00:00
parent 912cfaca75
commit 47552d4033
38 changed files with 2100 additions and 2105 deletions
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6
src/USER-MOLFILE/reader_molfile.cpp
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@ -36,7 +36,7 @@ enum{ID,TYPE,X,Y,Z,VX,VY,VZ};
// true if the difference between two floats is "small".
// cannot use fabsf() since it is not fully portable.
static bool is_smalldiff(const float &val1, const float &val2)
static bool is_smalldiff(const float &val1, const float &val2)
{
return (fabs(static_cast<double>(val1-val2)) < SMALL);
}
@ -234,7 +234,7 @@ bigint ReaderMolfile::read_header(double box[3][3], int &triclinic,
const double alpha = static_cast<double>(cell[3]);
const double beta = static_cast<double>(cell[4]);
const double gamma = static_cast<double>(cell[5]);
const double lx = la;
const double xy = lb * cos(gamma/90.0*MY_PI2);
const double xz = lc * cos(beta/90.0*MY_PI2);
@ -279,7 +279,7 @@ bigint ReaderMolfile::read_header(double box[3][3], int &triclinic,
memory->create(fieldindex,nfield,"read_dump:fieldindex");
// we know nothing about the scaling style of coordinates,
// we know nothing about the scaling style of coordinates,
// so the caller has to set the proper flag.
xflag = scaledflag;
yflag = scaledflag;