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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12353 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-08-27 15:00:23 +00:00
parent 5b64a67402
commit bd0eaad6ec
2 changed files with 30 additions and 16 deletions
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45
src/read_dump.cpp
View File

@ -584,21 +584,11 @@ int ReadDump::fields_and_keywords(int narg, char **arg)
iarg = 0; iarg = 0;
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg],"x") == 0) fieldtype[nfield++] = X; int type = whichtype(arg[iarg]);
else if (strcmp(arg[iarg],"y") == 0) fieldtype[nfield++] = Y; if (type < 0) break;
else if (strcmp(arg[iarg],"z") == 0) fieldtype[nfield++] = Z; if (type == Q && !atom->q_flag)
else if (strcmp(arg[iarg],"vx") == 0) fieldtype[nfield++] = VX; error->all(FLERR,"Read dump of atom property that isn't allocated");
else if (strcmp(arg[iarg],"vy") == 0) fieldtype[nfield++] = VY; fieldtype[nfield++] = type;
else if (strcmp(arg[iarg],"vz") == 0) fieldtype[nfield++] = VZ;
else if (strcmp(arg[iarg],"q") == 0) {
if (!atom->q_flag)
error->all(FLERR,"Read dump of atom property that isn't allocated");
fieldtype[nfield++] = Q;
}
else if (strcmp(arg[iarg],"ix") == 0) fieldtype[nfield++] = IX;
else if (strcmp(arg[iarg],"iy") == 0) fieldtype[nfield++] = IY;
else if (strcmp(arg[iarg],"iz") == 0) fieldtype[nfield++] = IZ;
else break;
iarg++; iarg++;
} }
@ -662,9 +652,10 @@ int ReadDump::fields_and_keywords(int narg, char **arg)
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"label") == 0) { } else if (strcmp(arg[iarg],"label") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal read_dump command"); if (iarg+3 > narg) error->all(FLERR,"Illegal read_dump command");
int type = whichtype(arg[iarg+1]);
int i; int i;
for (i = 0; i < nfield; i++) for (i = 0; i < nfield; i++)
if (fieldlabel[i] && strcmp(arg[iarg+1],fieldlabel[i]) == 0) break; if (type == fieldtype[i]) break;
if (i == nfield) error->all(FLERR,"Illegal read_dump command"); if (i == nfield) error->all(FLERR,"Illegal read_dump command");
int n = strlen(arg[iarg+2]) + 1; int n = strlen(arg[iarg+2]) + 1;
fieldlabel[i] = new char[n]; fieldlabel[i] = new char[n];
@ -699,6 +690,28 @@ int ReadDump::fields_and_keywords(int narg, char **arg)
return narg-iarg; return narg-iarg;
} }
/* ----------------------------------------------------------------------
check if str is a field argument
if yes, return index of which
if not, return -1
------------------------------------------------------------------------- */
int ReadDump::whichtype(char *str)
{
int type = -1;
if (strcmp(str,"x") == 0) type = X;
else if (strcmp(str,"y") == 0) type = Y;
else if (strcmp(str,"z") == 0) type = Z;
else if (strcmp(str,"vx") == 0) type = VX;
else if (strcmp(str,"vy") == 0) type = VY;
else if (strcmp(str,"vz") == 0) type = VZ;
else if (strcmp(str,"q") == 0) type = Q;
else if (strcmp(str,"ix") == 0) type = IX;
else if (strcmp(str,"iy") == 0) type = IY;
else if (strcmp(str,"iz") == 0) type = IZ;
return type;
}
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
process each of N atoms in chunk read from dump file process each of N atoms in chunk read from dump file
if in replace mode and atom ID matches current atom, if in replace mode and atom ID matches current atom,

1
src/read_dump.h
View File

@ -82,6 +82,7 @@ private:
class Reader *reader; // class that reads dump file class Reader *reader; // class that reads dump file
int whichtype(char *);
void process_atoms(int); void process_atoms(int);
void delete_atoms(); void delete_atoms();