Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
tsoc
openmm
Commits
bfb36258
Commit
bfb36258
authored
Feb 16, 2011
by
Mark Friedrichs
Browse files
Refinement of Out-of-plane-bend angle calculation
parent
b77ab693
Changes
1
Show whitespace changes
Inline
Side-by-side
Showing
1 changed file
with
1 addition
and
13 deletions
+1
-13
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaLocalForces.cu
...forms/cuda/src/kernels/kCalculateAmoebaCudaLocalForces.cu
+1
-13
No files found.
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaLocalForces.cu
View file @
bfb36258
...
...
@@ -1160,7 +1160,6 @@ void kCalculateAmoebaLocalForces_kernel()
float
dot
=
xad
*
xcd
+
yad
*
ycd
+
zad
*
zcd
;
float
cc
=
rad2
*
rcd2
-
dot
*
dot
;
float
bkk2
=
(
cc
!=
0.0
f
)
?
(
ee
*
ee
)
/
(
cc
)
:
0.0
f
;
float
bkk3
=
(
rdb2
!=
0.0
f
)
?
bkk2
/
rdb2
:
0.0
f
;
bkk2
=
rdb2
-
bkk2
;
float
adXcd_0
=
yad
*
zcd
-
zad
*
ycd
;
...
...
@@ -1171,18 +1170,7 @@ void kCalculateAmoebaLocalForces_kernel()
float
adXcd_dot_db
=
xdb
*
adXcd_0
+
ydb
*
adXcd_1
+
zdb
*
adXcd_2
;
adXcd_dot_db
/=
sqrt
(
rdb2
*
adXcd_nrm2
);
float
angle
;
/*
if( bkk3 < 1.0e-6f ){
angle = sqrtf( bkk3 );
} else if( bkk3 < 0.98f ){
float cosine = sqrtf(1.0f - bkk3);
angle = acos(cosine);
} else {
angle = abs( asin(adXcd_dot_db) );
}
*/
angle
=
abs
(
asin
(
adXcd_dot_db
)
);
float
angle
=
abs
(
asin
(
adXcd_dot_db
)
);
// find the out-of-plane energy and master chain rule terms
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment