Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F77963468
fix_rigid_npt_small.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Sat, Aug 17, 12:41
Size
3 KB
Mime Type
text/x-c
Expires
Mon, Aug 19, 12:41 (2 d)
Engine
blob
Format
Raw Data
Handle
19936723
Attached To
rLAMMPS lammps
fix_rigid_npt_small.cpp
View Options
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Trung Dac Nguyen (ORNL)
references: Kamberaj et al., J. Chem. Phys. 122, 224114 (2005)
Miller et al., J Chem Phys. 116, 8649-8659 (2002)
------------------------------------------------------------------------- */
#include <string.h>
#include "fix_rigid_npt_small.h"
#include "domain.h"
#include "modify.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
FixRigidNPTSmall::FixRigidNPTSmall(LAMMPS *lmp, int narg, char **arg) :
FixRigidNHSmall(lmp, narg, arg)
{
// other setting are made by parent
scalar_flag = 1;
restart_global = 1;
box_change_size = 1;
extscalar = 1;
// error checks
if (tstat_flag == 0 || pstat_flag == 0)
error->all(FLERR,"Did not set temp or press for fix rigid/npt/small");
if (t_start <= 0.0 || t_stop <= 0.0)
error->all(FLERR,"Target temperature for fix rigid/npt/small cannot be 0.0");
if (p_start[0] < 0.0 || p_start[1] < 0.0 || p_start[2] < 0.0 ||
p_stop[0] < 0.0 || p_stop[1] < 0.0 || p_stop[2] < 0.0)
error->all(FLERR,"Target pressure for fix rigid/npt/small cannot be < 0.0");
if (t_period <= 0.0) error->all(FLERR,"Fix rigid/npt/small period must be > 0.0");
// thermostat chain parameters
if (t_chain < 1) error->all(FLERR,"Fix rigid npt/small t_chain should not be less than 1");
if (t_iter < 1) error->all(FLERR,"Fix rigid npt/small t_chain should not be less than 1");
if (t_order != 3 && t_order != 5)
error->all(FLERR,"Fix rigid npt/small t_order must be 3 or 5");
// convert input periods to frequency
t_freq = 0.0;
p_freq[0] = p_freq[1] = p_freq[2] = 0.0;
t_freq = 1.0 / t_period;
if (p_flag[0]) p_freq[0] = 1.0 / p_period[0];
if (p_flag[1]) p_freq[1] = 1.0 / p_period[1];
if (p_flag[2]) p_freq[2] = 1.0 / p_period[2];
// create a new compute temp style
// id = fix-ID + temp
// compute group = all since pressure is always global (group all)
// and thus its KE/temperature contribution should use group all
int n = strlen(id) + 6;
id_temp = new char[n];
strcpy(id_temp,id);
strcat(id_temp,"_temp");
char **newarg = new char*[3];
newarg[0] = id_temp;
newarg[1] = (char *) "all";
newarg[2] = (char *) "temp";
modify->add_compute(3,newarg);
delete [] newarg;
tcomputeflag = 1;
// create a new compute pressure style
// id = fix-ID + press, compute group = all
// pass id_temp as 4th arg to pressure constructor
n = strlen(id) + 7;
id_press = new char[n];
strcpy(id_press,id);
strcat(id_press,"_press");
newarg = new char*[4];
newarg[0] = id_press;
newarg[1] = (char *) "all";
newarg[2] = (char *) "pressure";
newarg[3] = id_temp;
modify->add_compute(4,newarg);
delete [] newarg;
pcomputeflag = 1;
}
Event Timeline
Log In to Comment