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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5250 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-11-17 18:25:24 +00:00
parent 63b85bd717
commit 460379ce20
48 changed files with 249 additions and 262 deletions
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34
src/read_data.cpp
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@ -36,7 +36,7 @@ using namespace LAMMPS_NS;
#define MAXLINE 256
#define LB_FACTOR 1.1
#define CHUNK 1024
#define DELTA 4
#define DELTA 4 // must be 2 or larger
#define NSECTIONS 22 // change when add to header::section_keywords
@ -813,7 +813,7 @@ void ReadData::paircoeffs()
for (i = 0; i < atom->ntypes; i++) {
m = strlen(buf) + 1;
parse_coeffs(1,buf);
parse_coeffs(buf,NULL,1);
force->pair->coeff(narg,arg);
buf += m;
}
@ -844,7 +844,7 @@ void ReadData::bondcoeffs()
for (i = 0; i < atom->nbondtypes; i++) {
m = strlen(buf) + 1;
parse_coeffs(0,buf);
parse_coeffs(buf,NULL,0);
force->bond->coeff(narg,arg);
buf += m;
}
@ -875,8 +875,10 @@ void ReadData::anglecoeffs(int which)
for (i = 0; i < atom->nangletypes; i++) {
m = strlen(buf) + 1;
parse_coeffs(0,buf);
force->angle->coeff(which,narg,arg);
if (which == 0) parse_coeffs(buf,NULL,0);
else if (which == 1) parse_coeffs(buf,"bb",0);
else if (which == 2) parse_coeffs(buf,"ba",0);
force->angle->coeff(narg,arg);
buf += m;
}
delete [] original;
@ -906,8 +908,13 @@ void ReadData::dihedralcoeffs(int which)
for (i = 0; i < atom->ndihedraltypes; i++) {
m = strlen(buf) + 1;
parse_coeffs(0,buf);
force->dihedral->coeff(which,narg,arg);
if (which == 0) parse_coeffs(buf,NULL,0);
else if (which == 1) parse_coeffs(buf,"mbt",0);
else if (which == 2) parse_coeffs(buf,"ebt",0);
else if (which == 3) parse_coeffs(buf,"at",0);
else if (which == 4) parse_coeffs(buf,"aat",0);
else if (which == 5) parse_coeffs(buf,"bb13",0);
force->dihedral->coeff(narg,arg);
buf += m;
}
delete [] original;
@ -937,8 +944,9 @@ void ReadData::impropercoeffs(int which)
for (i = 0; i < atom->nimpropertypes; i++) {
m = strlen(buf) + 1;
parse_coeffs(0,buf);
force->improper->coeff(which,narg,arg);
if (which == 0) parse_coeffs(buf,NULL,0);
else if (which == 1) parse_coeffs(buf,"aa",0);
force->improper->coeff(narg,arg);
buf += m;
}
delete [] original;
@ -1314,10 +1322,11 @@ void ReadData::skip_lines(int n)
parse a line of coeffs into words, storing them in narg,arg
trim anything from '#' onward
word strings remain in line, are not copied
if addflag, duplicate 1st word, so pair_coeff "2" looks like "2 2"
if addstr != NULL, add addstr as 2nd arg for class2 angle/dihedral/improper
if dupflag, duplicate 1st word, so pair_coeff "2" becomes "2 2"
------------------------------------------------------------------------- */
void ReadData::parse_coeffs(int addflag, char *line)
void ReadData::parse_coeffs(char *line, char *addstr, int dupflag)
{
char *ptr;
if (ptr = strchr(line,'#')) *ptr = '\0';
@ -1331,7 +1340,8 @@ void ReadData::parse_coeffs(int addflag, char *line)
memory->srealloc(arg,maxarg*sizeof(char *),"read_data:arg");
}
arg[narg++] = word;
if (addflag && narg == 1) continue;
if (addstr && narg == 1) arg[narg++] = addstr;
if (dupflag && narg == 1) arg[narg++] = word;
word = strtok(NULL," \t\n\r\f");
}
}