ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3622 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2009-12-31 21:11:52 +00:00
parent 98222b27f4
commit cf4ca9efb7
3 changed files with 14 additions and 14 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
src/Makefile.package
View File

@ -2,8 +2,8 @@
# this file is auto-edited when those packages are included/excluded
PKG_INC = -I../../lib/reax -I../../lib/poems -I../../lib/meam
PKG_PATH = -L../../lib/reax -L../../lib/poems -L../../lib/meam
PKG_LIB = -lreax -lpoems -lmeam
PKG_PATH = -L../../lib/gpu -L../../lib/reax -L../../lib/poems -L../../lib/meam
PKG_LIB = -lgpu -lreax -lpoems -lmeam
PKG_SYSPATH = $(reax_SYSPATH) $(meam_SYSPATH)
PKG_SYSLIB = $(reax_SYSLIB) $(meam_SYSLIB)
PKG_SYSPATH = $(gpu_SYSPATH) $(reax_SYSPATH) $(meam_SYSPATH)
PKG_SYSLIB = $(gpu_SYSLIB) $(reax_SYSLIB) $(meam_SYSLIB)

10
src/compute_displace_atom.cpp
View File

@ -35,18 +35,18 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
peratom_flag = 1;
size_peratom_cols = 4;
// create a new fix coord/original style
// id = compute-ID + coord_original, fix group = compute group
// create a new fix store/coord style
// id = compute-ID + store_coord, fix group = compute group
int n = strlen(id) + strlen("_coord_original") + 1;
int n = strlen(id) + strlen("_store_coord") + 1;
id_fix = new char[n];
strcpy(id_fix,id);
strcat(id_fix,"_coord_original");
strcat(id_fix,"_store_coord");
char **newarg = new char*[3];
newarg[0] = id_fix;
newarg[1] = group->names[igroup];
newarg[2] = (char *) "coord/original";
newarg[2] = (char *) "store/coord";
modify->add_fix(3,newarg);
delete [] newarg;

10
src/compute_msd.cpp
View File

@ -49,18 +49,18 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) :
} else error->all("Illegal compute msd command");
}
// create a new fix coord/original style with or without com keyword
// id = compute-ID + coord_original, fix group = compute group
// create a new fix store/coord style with or without com keyword
// id = compute-ID + store_coord, fix group = compute group
int n = strlen(id) + strlen("_coord_original") + 1;
int n = strlen(id) + strlen("_store_coord") + 1;
id_fix = new char[n];
strcpy(id_fix,id);
strcat(id_fix,"_coord_original");
strcat(id_fix,"_store_coord");
char **newarg = new char*[5];
newarg[0] = id_fix;
newarg[1] = group->names[igroup];
newarg[2] = (char *) "coord/original";
newarg[2] = (char *) "store/coord";
newarg[3] = (char *) "com";
newarg[4] = (char *) "yes";
if (comflag) modify->add_fix(5,newarg);