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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11275 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-01-21 14:47:01 +00:00
parent 59a15039c8
commit 334b4124a1
1 changed files with 12 additions and 6 deletions
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18
src/USER-PHONON/fix_phonon.cpp
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@ -581,16 +581,19 @@ void FixPhonon::readmap()
error->all(FLERR,line);
}
if (fgets(line,MAXLINE,fp) == NULL) error->all(FLERR,"Error while reading header of mapping file!");
if (fgets(line,MAXLINE,fp) == NULL)
error->all(FLERR,"Error while reading header of mapping file!");
nx = force->inumeric(FLERR, strtok(line, " \n\t\r\f"));
ny = force->inumeric(FLERR, strtok(NULL, " \n\t\r\f"));
nz = force->inumeric(FLERR, strtok(NULL, " \n\t\r\f"));
nucell = force->inumeric(FLERR, strtok(NULL, " \n\t\r\f"));
ntotal = nx*ny*nz;
if (ntotal*nucell != ngroup) error->all(FLERR,"FFT mesh and number of atoms in group mismatch!");
if (ntotal*nucell != ngroup)
error->all(FLERR,"FFT mesh and number of atoms in group mismatch!");
// second line of mapfile is comment
if (fgets(line,MAXLINE,fp) == NULL) error->all(FLERR,"Error while reading comment of mapping file!");
if (fgets(line,MAXLINE,fp) == NULL)
error->all(FLERR,"Error while reading comment of mapping file!");
int ix, iy, iz, iu;
// the remaining lines carry the mapping info
@ -603,7 +606,8 @@ void FixPhonon::readmap()
itag = force->inumeric(FLERR, strtok(NULL, " \n\t\r\f"));
// check if index is in correct range
if (ix < 0 || ix >= nx || iy < 0 || iy >= ny || iz < 0 || iz >= nz|| iu < 0 || iu >= nucell) {info = 2; break;}
if (ix < 0 || ix >= nx || iy < 0 || iy >= ny ||
iz < 0 || iz >= nz || iu < 0 || iu >= nucell) {info = 2; break;}
// 1 <= itag <= natoms
if (itag < 1 || itag > static_cast<int>(atom->natoms)) {info = 3; break;}
idx = ((ix*ny+iy)*nz+iz)*nucell + iu;
@ -612,7 +616,8 @@ void FixPhonon::readmap()
}
fclose(fp);
if (tag2surf.size() != surf2tag.size() || tag2surf.size() != static_cast<std::size_t>(ngroup) )
if (tag2surf.size() != surf2tag.size() ||
tag2surf.size() != static_cast<std::size_t>(ngroup) )
error->all(FLERR,"The mapping is incomplete!");
if (info) error->all(FLERR,"Error while reading mapping file!");
@ -625,7 +630,8 @@ void FixPhonon::readmap()
if (mask[i] & groupbit){
itag = tag[i];
idx = tag2surf[itag];
if (itag != surf2tag[idx]) error->one(FLERR,"The mapping info read is incorrect!");
if (itag != surf2tag[idx])
error->one(FLERR,"The mapping info read is incorrect!");
}
}