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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3077 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-08-17 14:52:16 +00:00
parent e8ca365422
commit d0b360b79f
1 changed files with 30 additions and 8 deletions
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38
src/velocity.cpp
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@ -50,15 +50,16 @@ Velocity::Velocity(LAMMPS *lmp) : Pointers(lmp) {}
void Velocity::command(int narg, char **arg)
{
// require atom masses to all be set
if (narg < 2) error->all("Illegal velocity command");
if (domain->box_exist == 0)
error->all("Velocity command before simulation box is defined");
if (atom->natoms == 0)
error->all("Velocity command with no atoms existing");
atom->check_mass();
if (narg < 2) error->all("Illegal velocity command");
// atom masses must all be set
atom->check_mass();
// identify group
@ -109,23 +110,44 @@ void Velocity::command(int narg, char **arg)
}
// initialize velocities based on style
// create called differently, so can be called externally
if (style == CREATE) create(narg-2,&arg[2]);
if (style == CREATE) {
double t_desired = atof(arg[2]);
int seed = atoi(arg[3]);
create(t_desired,seed);
}
else if (style == SET) set(narg-2,&arg[2]);
else if (style == SCALE) scale(narg-2,&arg[2]);
else if (style == RAMP) ramp(narg-2,&arg[2]);
else if (style == ZERO) zero(narg-2,&arg[2]);
}
/* ----------------------------------------------------------------------
initialization of defaults before calling velocity methods externaly
------------------------------------------------------------------------- */
void Velocity::init_external(char *extgroup)
{
igroup = group->find(extgroup);
if (igroup == -1) error->all("Could not find velocity group ID");
groupbit = group->bitmask[igroup];
temperature = NULL;
dist_flag = 0;
sum_flag = 0;
momentum_flag = 1;
rotation_flag = 0;
loop_flag = ALL;
scale_flag = 1;
}
/* ---------------------------------------------------------------------- */
void Velocity::create(int narg, char **arg)
void Velocity::create(double t_desired, int seed)
{
int i;
double t_desired = atof(arg[0]);
int seed = atoi(arg[1]);
if (seed <= 0) error->all("Illegal velocity create command");
// if temperature = NULL, create a new ComputeTemp with the velocity group