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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10346 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-07-25 15:49:50 +00:00
parent 2b91796606
commit 971b4e98df
6 changed files with 435 additions and 21 deletions
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33
src/read_data.cpp
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@ -124,10 +124,13 @@ void ReadData::command(int narg, char **arg)
fix_index[nfix] = modify->find_fix(arg[iarg+1]);
if (fix_index[nfix] < 0)
error->all(FLERR,"Fix ID for read_data does not exist");
int n = strlen(arg[iarg+2]) + 1;
fix_header[nfix] = new char[n];
strcpy(fix_header[nfix],arg[iarg+2]);
n = strlen(arg[iarg+3]) + 1;
if (strcmp(arg[iarg+2],"NULL") == 0) fix_header[nfix] = NULL;
else {
int n = strlen(arg[iarg+2]) + 1;
fix_header[nfix] = new char[n];
strcpy(fix_header[nfix],arg[iarg+2]);
}
int n = strlen(arg[iarg+3]) + 1;
fix_section[nfix] = new char[n];
strcpy(fix_section[nfix],arg[iarg+3]);
nfix++;
@ -198,10 +201,8 @@ void ReadData::command(int narg, char **arg)
if (nfix) {
for (n = 0; n < nfix; n++)
if (strstr(line,fix_section[n])) {
bigint nlines =
modify->fix[fix_index[n]]->read_data_skip_lines(keyword);
fix(n,keyword,nlines);
if (strcmp(keyword,fix_section[n]) == 0) {
fix(n,keyword);
parse_keyword(0,1);
break;
}
@ -445,11 +446,13 @@ void ReadData::header(int flag)
// if fix matches, continue to next header line
if (nfix) {
for (n = 0; n < nfix; n++)
for (n = 0; n < nfix; n++) {
if (!fix_header[n]) continue;
if (strstr(line,fix_header[n])) {
modify->fix[fix_index[n]]->read_data_header(line);
break;
}
}
if (n < nfix) continue;
}
@ -1089,16 +1092,18 @@ void ReadData::impropercoeffs(int which)
n = index of fix
------------------------------------------------------------------------- */
void ReadData::fix(int ifix, char *line, bigint nlines)
void ReadData::fix(int ifix, char *keyword)
{
int nchunk,eof;
bigint nlines = modify->fix[ifix]->read_data_skip_lines(keyword);
bigint nread = 0;
while (nread < nlines) {
nchunk = MIN(nlines-nread,CHUNK);
eof = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer);
if (eof) error->all(FLERR,"Unexpected end of data file");
modify->fix[ifix]->read_data_section(line,nchunk,buffer);
modify->fix[ifix]->read_data_section(keyword,nchunk,buffer);
nread += nchunk;
}
}
@ -1141,10 +1146,8 @@ void ReadData::scan(int &bond_per_atom, int &angle_per_atom,
if (nfix) {
for (i = 0; i < nfix; i++) {
printf("LINE SECTION %s %s\n",line,fix_section[i]);
if (strstr(line,fix_section[i])) {
if (strcmp(keyword,fix_section[i]) == 0) {
int n = modify->fix[fix_index[i]]->read_data_skip_lines(keyword);
printf("NLINES SKIP %d\n",n);
skip_lines(n);
parse_keyword(0,0);
break;
@ -1512,6 +1515,8 @@ void ReadData::parse_keyword(int first, int flag)
/* ----------------------------------------------------------------------
proc 0 reads N lines from file
NOTE: needs to be called with bigint in some cases
if called with int, will it be promoted to bigint?
------------------------------------------------------------------------- */
void ReadData::skip_lines(int n)