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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2656 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-03-17 15:40:57 +00:00
parent f223b4951e
commit 5dc6a9e054
6 changed files with 126 additions and 29 deletions
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25
src/fix_spring.cpp
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@ -49,6 +49,8 @@ FixSpring::FixSpring(LAMMPS *lmp, int narg, char **arg) :
extscalar = 1;
extvector = 1;
group2 = NULL;
if (strcmp(arg[3],"tether") == 0) {
if (narg != 9) error->all("Illegal fix spring command");
styleflag = TETHER;
@ -66,12 +68,17 @@ FixSpring::FixSpring(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[3],"couple") == 0) {
if (narg != 10) error->all("Illegal fix spring command");
styleflag = COUPLE;
int n = strlen(arg[4]) + 1;
group2 = new char[n];
strcpy(group2,arg[4]);
igroup2 = group->find(arg[4]);
if (igroup2 == -1)
error->all("Could not find fix spring couple group ID");
error->all("Fix spring couple group ID does not exist");
if (igroup2 == igroup)
error->all("Two groups cannot be the same in fix spring couple");
group2bit = group->bitmask[igroup2];
k_spring = atof(arg[5]);
xflag = yflag = zflag = 1;
if (strcmp(arg[6],"NULL") == 0) xflag = 0;
@ -90,6 +97,13 @@ FixSpring::FixSpring(LAMMPS *lmp, int narg, char **arg) :
/* ---------------------------------------------------------------------- */
FixSpring::~FixSpring()
{
delete [] group2;
}
/* ---------------------------------------------------------------------- */
int FixSpring::setmask()
{
int mask = 0;
@ -104,6 +118,15 @@ int FixSpring::setmask()
void FixSpring::init()
{
// recheck that group 2 has not been deleted
if (group2) {
igroup2 = group->find(group2);
if (igroup2 == -1)
error->all("Fix spring couple group ID does not exist");
group2bit = group->bitmask[igroup2];
}
masstotal = group->mass(igroup);
if (styleflag == COUPLE) masstotal2 = group->mass(igroup2);