tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

enable and apply clang-format

Browse Source
This commit is contained in:
Axel Kohlmeyer
2024-09-21 12:12:27 -04:00
parent 29fce19c19
commit d16d744550
1 changed files with 37 additions and 43 deletions
Download Patch File Download Diff File Expand all files Collapse all files

80
src/reader_xyz.cpp
View File

@ -1,4 +1,3 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -25,7 +24,7 @@
using namespace LAMMPS_NS;
static constexpr int MAXLINE = 1024; // max line length in dump file
static constexpr int MAXLINE = 1024; // max line length in dump file
/* ---------------------------------------------------------------------- */
@ -52,22 +51,21 @@ ReaderXYZ::~ReaderXYZ()
int ReaderXYZ::read_time(bigint &ntimestep)
{
char *eof = fgets(line,MAXLINE,fp);
char *eof = fgets(line, MAXLINE, fp);
if (eof == nullptr) return 1;
// first line has to have the number of atoms
// truncate the string to the first whitespace,
// so force->bnumeric() does not hiccup
for (int i=0; (i < MAXLINE) && (eof[i] != '\0'); ++i) {
for (int i = 0; (i < MAXLINE) && (eof[i] != '\0'); ++i) {
if (eof[i] == '\n' || eof[i] == '\r' || eof[i] == ' ' || eof[i] == '\t') {
eof[i] = '\0';
break;
}
}
natoms = utils::bnumeric(FLERR,line,false,lmp);
if (natoms < 1)
error->one(FLERR,"Dump file is incorrectly formatted");
natoms = utils::bnumeric(FLERR, line, false, lmp);
if (natoms < 1) error->one(FLERR, "Dump file is incorrectly formatted");
// skip over comment/title line
@ -95,8 +93,8 @@ void ReaderXYZ::skip()
bigint nchunk;
bigint nremain = natoms;
while (nremain) {
nchunk = MIN(nremain,MAXSMALLINT);
read_lines((int)nchunk);
nchunk = MIN(nremain, MAXSMALLINT);
read_lines((int) nchunk);
nremain -= nchunk;
}
}
@ -115,11 +113,10 @@ void ReaderXYZ::skip()
only called by proc 0
------------------------------------------------------------------------- */
bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclinic*/,
int fieldinfo, int nfield,
int *fieldtype, char **/*fieldlabel*/,
int scaleflag, int wrapflag, int &fieldflag,
int &xflag, int &yflag, int &zflag)
bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int & /*triclinic*/,
int fieldinfo, int nfield, int *fieldtype, char ** /*fieldlabel*/,
int scaleflag, int wrapflag, int &fieldflag, int &xflag, int &yflag,
int &zflag)
{
nid = 0;
@ -132,24 +129,21 @@ bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclin
if (!fieldinfo) return natoms;
memory->create(fieldindex,nfield,"read_dump:fieldindex");
memory->create(fieldindex, nfield, "read_dump:fieldindex");
// for xyz we know nothing about the style of coordinates,
// so caller has to set the proper flags
xflag = 2*scaleflag + wrapflag + 1;
yflag = 2*scaleflag + wrapflag + 1;
zflag = 2*scaleflag + wrapflag + 1;
xflag = 2 * scaleflag + wrapflag + 1;
yflag = 2 * scaleflag + wrapflag + 1;
zflag = 2 * scaleflag + wrapflag + 1;
// copy fieldtype list for supported fields
fieldflag = 0;
for (int i = 0; i < nfield; i++) {
if ( (fieldtype[i] == X) ||
(fieldtype[i] == Y) ||
(fieldtype[i] == Z) ||
(fieldtype[i] == ID) ||
(fieldtype[i] == TYPE)) {
if ((fieldtype[i] == X) || (fieldtype[i] == Y) || (fieldtype[i] == Z) || (fieldtype[i] == ID) ||
(fieldtype[i] == TYPE)) {
fieldindex[i] = fieldtype[i];
} else {
fieldflag = 1;
@ -168,15 +162,15 @@ bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclin
void ReaderXYZ::read_atoms(int n, int nfield, double **fields)
{
int i,m;
int i, m;
char *eof;
int mytype;
double myx, myy, myz;
try {
for (i = 0; i < n; i++) {
eof = fgets(line,MAXLINE,fp);
if (eof == nullptr) error->one(FLERR,"Unexpected end of dump file");
eof = fgets(line, MAXLINE, fp);
if (eof == nullptr) error->one(FLERR, "Unexpected end of dump file");
++nid;
@ -188,21 +182,21 @@ void ReaderXYZ::read_atoms(int n, int nfield, double **fields)
for (m = 0; m < nfield; m++) {
switch (fieldindex[m]) {
case X:
fields[i][m] = myx;
break;
case Y:
fields[i][m] = myy;
break;
case Z:
fields[i][m] = myz;
break;
case ID:
fields[i][m] = nid;
break;
case TYPE:
fields[i][m] = mytype;
break;
case X:
fields[i][m] = myx;
break;
case Y:
fields[i][m] = myy;
break;
case Z:
fields[i][m] = myz;
break;
case ID:
fields[i][m] = nid;
break;
case TYPE:
fields[i][m] = mytype;
break;
}
}
}
@ -221,6 +215,6 @@ void ReaderXYZ::read_lines(int n)
{
char *eof = nullptr;
if (n <= 0) return;
for (int i = 0; i < n; i++) eof = fgets(line,MAXLINE,fp);
if (eof == nullptr) error->one(FLERR,"Unexpected end of dump file");
for (int i = 0; i < n; i++) eof = fgets(line, MAXLINE, fp);
if (eof == nullptr) error->one(FLERR, "Unexpected end of dump file");
}