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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6157 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-05-20 15:53:02 +00:00
parent cef6d81fe6
commit ae07e039c5
2 changed files with 22 additions and 5 deletions
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24
src/input.cpp
View File

@ -42,6 +42,7 @@
#include "neighbor.h"
#include "special.h"
#include "variable.h"
#include "accelerator.h"
#include "error.h"
#include "memory.h"
@ -417,6 +418,7 @@ int Input::execute_command()
else if (!strcmp(command,"shell")) shell();
else if (!strcmp(command,"variable")) variable_command();
else if (!strcmp(command,"accelerator")) accelerator();
else if (!strcmp(command,"angle_coeff")) angle_coeff();
else if (!strcmp(command,"angle_style")) angle_style();
else if (!strcmp(command,"atom_modify")) atom_modify();
@ -801,6 +803,20 @@ void Input::variable_command()
one function for each LAMMPS-specific input script command
------------------------------------------------------------------------- */
void Input::accelerator()
{
if (domain->box_exist)
error->all("Accelerator command after simulation box is defined");
if (narg < 1) error->all("Illegal accelerator command");
if (strcmp(lmp->asuffix,arg[0]) != 0)
error->all("Accelerator command requires matching command-line -a switch");
if (strcmp(arg[0],"cuda") == 0) lmp->cuda->accelerator(narg-1,&arg[1]);
else error->all("Illegal accelerator command");
}
/* ---------------------------------------------------------------------- */
void Input::angle_coeff()
{
if (domain->box_exist == 0)
@ -837,7 +853,7 @@ void Input::atom_style()
if (narg < 1) error->all("Illegal atom_style command");
if (domain->box_exist)
error->all("Atom_style command after simulation box is defined");
atom->create_avec(arg[0],narg-1,&arg[1]);
atom->create_avec(arg[0],narg-1,&arg[1],lmp->asuffix);
}
/* ---------------------------------------------------------------------- */
@ -884,7 +900,7 @@ void Input::communicate()
void Input::compute()
{
modify->add_compute(narg,arg);
modify->add_compute(narg,arg,lmp->asuffix);
}
/* ---------------------------------------------------------------------- */
@ -962,7 +978,7 @@ void Input::dump_modify()
void Input::fix()
{
modify->add_fix(narg,arg);
modify->add_fix(narg,arg,lmp->asuffix);
}
/* ---------------------------------------------------------------------- */
@ -1132,7 +1148,7 @@ void Input::pair_style()
force->pair->settings(narg-1,&arg[1]);
return;
}
force->create_pair(arg[0]);
force->create_pair(arg[0],lmp->asuffix);
if (force->pair) force->pair->settings(narg-1,&arg[1]);
}

3
src/input.h
View File

@ -61,7 +61,8 @@ class Input : protected Pointers {
void shell();
void variable_command();
void angle_coeff(); // LAMMPS commands
void accelerator(); // LAMMPS commands
void angle_coeff();
void angle_style();
void atom_modify();
void atom_style();