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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9787 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-04-23 20:35:26 +00:00
parent 3dadc962c0
commit 8492c4149e
8 changed files with 88 additions and 6 deletions
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46
src/read_data.cpp
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@ -47,7 +47,7 @@ using namespace LAMMPS_NS;
#define MAXBODY 20 // max # of lines in one body, also in Atom class
// customize for new sections
#define NSECTIONS 24 // change when add to header::section_keywords
#define NSECTIONS 25 // change when add to header::section_keywords
/* ---------------------------------------------------------------------- */
@ -255,6 +255,10 @@ void ReadData::command(int narg, char **arg)
if (force->pair == NULL)
error->all(FLERR,"Must define pair_style before Pair Coeffs");
paircoeffs();
} else if (strcmp(keyword,"PairIJ Coeffs") == 0) {
if (force->pair == NULL)
error->all(FLERR,"Must define pair_style before PairIJ Coeffs");
pairIJcoeffs();
} else if (strcmp(keyword,"Bond Coeffs") == 0) {
if (atom->avec->bonds_allow == 0)
error->all(FLERR,"Invalid data file section: Bond Coeffs");
@ -387,7 +391,7 @@ void ReadData::header(int flag)
const char *section_keywords[NSECTIONS] =
{"Atoms","Velocities","Ellipsoids","Lines","Triangles","Bodies",
"Bonds","Angles","Dihedrals","Impropers",
"Masses","Pair Coeffs","Bond Coeffs","Angle Coeffs",
"Masses","Pair Coeffs","PairIJ Coeffs","Bond Coeffs","Angle Coeffs",
"Dihedral Coeffs","Improper Coeffs",
"BondBond Coeffs","BondAngle Coeffs","MiddleBondTorsion Coeffs",
"EndBondTorsion Coeffs","AngleTorsion Coeffs",
@ -1062,6 +1066,40 @@ void ReadData::paircoeffs()
/* ---------------------------------------------------------------------- */
void ReadData::pairIJcoeffs()
{
int i,j,m;
char *buf = new char[atom->ntypes*(atom->ntypes+1)/2 * MAXLINE];
char *original = buf;
if (me == 0) {
char *eof;
m = 0;
for (i = 0; i < atom->ntypes; i++)
for (j = i; j < atom->ntypes; j++) {
eof = fgets(&buf[m],MAXLINE,fp);
if (eof == NULL) error->one(FLERR,"Unexpected end of data file");
m += strlen(&buf[m]);
if (buf[m-1] != '\n') strcpy(&buf[m++],"\n");
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++)
for (j = i; j < atom->ntypes; j++) {
m = strlen(buf) + 1;
parse_coeffs(buf,NULL,0);
force->pair->coeff(narg,arg);
buf += m;
}
delete [] original;
}
/* ---------------------------------------------------------------------- */
void ReadData::bondcoeffs()
{
int i,m;
@ -1305,6 +1343,10 @@ void ReadData::scan(int &bond_per_atom, int &angle_per_atom,
if (force->pair == NULL)
error->one(FLERR,"Must define pair_style before Pair Coeffs");
skip_lines(atom->ntypes);
} else if (strcmp(keyword,"PairIJ Coeffs") == 0) {
if (force->pair == NULL)
error->one(FLERR,"Must define pair_style before Pair Coeffs");
skip_lines(atom->ntypes*(atom->ntypes+1)/2);
} else if (strcmp(keyword,"Bond Coeffs") == 0) {
if (atom->avec->bonds_allow == 0)
error->one(FLERR,"Invalid data file section: Bond Coeffs");