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@11777 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2014-04-11 14:46:49 +00:00
parent d45cca6714
commit 0916861315
92 changed files with 252 additions and 318 deletions
Download Patch File Download Diff File Expand all files Collapse all files

14
src/USER-CUDA/fix_shake_cuda.cpp
View File

@ -95,9 +95,9 @@ FixShakeCuda::FixShakeCuda(LAMMPS* lmp, int narg, char** arg) :
if(narg < 8) error->all(FLERR, "Illegal fix shake command");
tolerance = atof(arg[3]);
max_iter = atoi(arg[4]);
output_every = atoi(arg[5]);
tolerance = force->numeric(FLERR,arg[3]);
max_iter = force->inumeric(FLERR,arg[4]);
output_every = force->inumeric(FLERR,arg[5]);
// parse SHAKE args for bond and angle types
// will be used by find_clusters
@ -133,7 +133,7 @@ FixShakeCuda::FixShakeCuda(LAMMPS* lmp, int narg, char** arg) :
atom->check_mass();
} else if(mode == 'b') {
int i = atoi(arg[next]);
int i = force->inumeric(FLERR,arg[next]);
if(i < 1 || i > atom->nbondtypes)
error->all(FLERR, "Invalid bond type index for fix shake");
@ -141,7 +141,7 @@ FixShakeCuda::FixShakeCuda(LAMMPS* lmp, int narg, char** arg) :
bond_flag[i] = 1;
} else if(mode == 'a') {
int i = atoi(arg[next]);
int i = force->inumeric(FLERR,arg[next]);
if(i < 1 || i > atom->nangletypes)
error->all(FLERR, "Invalid angle type index for fix shake");
@ -149,7 +149,7 @@ FixShakeCuda::FixShakeCuda(LAMMPS* lmp, int narg, char** arg) :
angle_flag[i] = 1;
} else if(mode == 't') {
int i = atoi(arg[next]);
int i = force->inumeric(FLERR,arg[next]);
if(i < 1 || i > atom->ntypes)
error->all(FLERR, "Invalid atom type index for fix shake");
@ -157,7 +157,7 @@ FixShakeCuda::FixShakeCuda(LAMMPS* lmp, int narg, char** arg) :
type_flag[i] = 1;
} else if(mode == 'm') {
double massone = atof(arg[next]);
double massone = force->numeric(FLERR,arg[next]);
if(massone == 0.0) error->all(FLERR, "Invalid atom mass for fix shake");