ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5932 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2011-04-13 21:40:14 +00:00
parent e45fbd89d1
commit 819524ebd6
71 changed files with 1167 additions and 2718 deletions
Download Patch File Download Diff File Expand all files Collapse all files

66
src/read_data.cpp
View File

@ -163,10 +163,6 @@ void ReadData::command(int narg, char **arg)
} else if (strcmp(keyword,"Masses") == 0) {
mass();
} else if (strcmp(keyword,"Shapes") == 0) {
shape();
} else if (strcmp(keyword,"Dipoles") == 0) {
dipole();
} else if (strcmp(keyword,"Pair Coeffs") == 0) {
if (force->pair == NULL)
error->all("Must define pair_style before Pair Coeffs");
@ -292,8 +288,7 @@ void ReadData::header(int flag)
char *ptr;
char *section_keywords[NSECTIONS] =
{"Atoms","Velocities","Bonds","Angles","Dihedrals","Impropers",
"Masses","Shapes","Dipoles",
{"Atoms","Velocities","Bonds","Angles","Dihedrals","Impropers","Masses",
"Pair Coeffs","Bond Coeffs","Angle Coeffs",
"Dihedral Coeffs","Improper Coeffs",
"BondBond Coeffs","BondAngle Coeffs","MiddleBondTorsion Coeffs",
@ -761,64 +756,6 @@ void ReadData::mass()
/* ---------------------------------------------------------------------- */
void ReadData::shape()
{
int i,m;
char *buf = new char[atom->ntypes*MAXLINE];
char *original = buf;
if (me == 0) {
char *eof;
m = 0;
for (i = 0; i < atom->ntypes; i++) {
eof = fgets(&buf[m],MAXLINE,fp);
if (eof == NULL) error->one("Unexpected end of data file");
m += strlen(&buf[m]);
buf[m-1] = '\0';
}
}
MPI_Bcast(&m,1,MPI_INT,0,world);
MPI_Bcast(buf,m,MPI_CHAR,0,world);
for (i = 0; i < atom->ntypes; i++) {
atom->set_shape(buf);
buf += strlen(buf) + 1;
}
delete [] original;
}
/* ---------------------------------------------------------------------- */
void ReadData::dipole()
{
int i,m;
char *buf = new char[atom->ntypes*MAXLINE];
char *original = buf;
if (me == 0) {
char *eof;
m = 0;
for (i = 0; i < atom->ntypes; i++) {
eof = fgets(&buf[m],MAXLINE,fp);
if (eof == NULL) error->one("Unexpected end of data file");
m += strlen(&buf[m]);
buf[m-1] = '\0';
}
}
MPI_Bcast(&m,1,MPI_INT,0,world);
MPI_Bcast(buf,m,MPI_CHAR,0,world);
for (i = 0; i < atom->ntypes; i++) {
atom->set_dipole(buf);
buf += strlen(buf) + 1;
}
delete [] original;
}
/* ---------------------------------------------------------------------- */
void ReadData::paircoeffs()
{
int i,m;
@ -1007,7 +944,6 @@ void ReadData::scan(int &bond_per_atom, int &angle_per_atom,
while (strlen(keyword)) {
if (strcmp(keyword,"Masses") == 0) skip_lines(atom->ntypes);
else if (strcmp(keyword,"Dipoles") == 0) skip_lines(atom->ntypes);
else if (strcmp(keyword,"Atoms") == 0) skip_lines(natoms);
else if (strcmp(keyword,"Velocities") == 0) skip_lines(natoms);