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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10806 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-09-18 16:20:58 +00:00
parent 23da8399c0
commit d28e92e032
9 changed files with 102 additions and 62 deletions
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12
src/reader_xyz.cpp
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@ -98,7 +98,7 @@ void ReaderXYZ::skip()
read remaining header info:
return natoms
box bounds, triclinic (inferred), fieldflag (1 if any fields not found),
xyz flag = UNSET (not a requested field), SCALED, UNSCALED
xyz flags = from input scaleflag & wrapflag
if fieldflag set:
match Nfield fields to per-atom column labels
allocate and set fieldindex = which column each field maps to
@ -111,7 +111,7 @@ void ReaderXYZ::skip()
bigint ReaderXYZ::read_header(double box[3][3], int &triclinic,
int fieldinfo, int nfield,
int *fieldtype, char **fieldlabel,
int scaledflag, int &fieldflag,
int scaleflag, int wrapflag, int &fieldflag,
int &xflag, int &yflag, int &zflag)
{
@ -128,11 +128,11 @@ bigint ReaderXYZ::read_header(double box[3][3], int &triclinic,
memory->create(fieldindex,nfield,"read_dump:fieldindex");
// for xyz we know nothing about the style of coordinates,
// so the caller has to set the proper flag.
// so caller has to set the proper flags
xflag = scaledflag;
yflag = scaledflag;
zflag = scaledflag;
xflag = 2*scaleflag + wrapflag + 1;
yflag = 2*scaleflag + wrapflag + 1;
zflag = 2*scaleflag + wrapflag + 1;
// copy fieldtype list for supported fields