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
239dc39e
Commit
239dc39e
authored
Dec 14, 2015
by
peastman
Browse files
Merge pull request #1294 from pandegroup/rmcgibbo-patch-1
Update CustomHbondForce.h
parents
5f9e7d01
90fea164
Changes
3
Show whitespace changes
Inline
Side-by-side
Showing
3 changed files
with
56 additions
and
56 deletions
+56
-56
olla/include/openmm/Kernel.h
olla/include/openmm/Kernel.h
+5
-5
openmmapi/include/openmm/CustomHbondForce.h
openmmapi/include/openmm/CustomHbondForce.h
+2
-2
openmmapi/include/openmm/TabulatedFunction.h
openmmapi/include/openmm/TabulatedFunction.h
+49
-49
No files found.
olla/include/openmm/Kernel.h
View file @
239dc39e
...
@@ -62,7 +62,7 @@ public:
...
@@ -62,7 +62,7 @@ public:
/**
/**
* Create a Kernel that wraps a KernelImpl.
* Create a Kernel that wraps a KernelImpl.
*
*
* @param
name the name of
the
k
ernel
to create
* @param
KernelImpl
the
K
ernel
Impl to wrap
*/
*/
Kernel
(
KernelImpl
*
impl
);
Kernel
(
KernelImpl
*
impl
);
~
Kernel
();
~
Kernel
();
...
...
openmmapi/include/openmm/CustomHbondForce.h
View file @
239dc39e
...
@@ -369,8 +369,8 @@ public:
...
@@ -369,8 +369,8 @@ public:
* Get the donor and acceptor in a pair whose interaction should be excluded.
* Get the donor and acceptor in a pair whose interaction should be excluded.
*
*
* @param index the index of the exclusion for which to get donor and acceptor indices
* @param index the index of the exclusion for which to get donor and acceptor indices
* @param[out]
particle1
the index of the donor
* @param[out]
donor
the index of the donor
* @param[out]
particle2
the index of the acceptor
* @param[out]
acceptor
the index of the acceptor
*/
*/
void
getExclusionParticles
(
int
index
,
int
&
donor
,
int
&
acceptor
)
const
;
void
getExclusionParticles
(
int
index
,
int
&
donor
,
int
&
acceptor
)
const
;
/**
/**
...
...
openmmapi/include/openmm/TabulatedFunction.h
View file @
239dc39e
...
@@ -80,11 +80,11 @@ public:
...
@@ -80,11 +80,11 @@ public:
/**
/**
* Get the parameters for the tabulated function.
* Get the parameters for the tabulated function.
*
*
* @param values the tabulated values of the function f(x) at uniformly spaced values of x between min
* @param
[out]
values the tabulated values of the function f(x) at uniformly spaced values of x between min
* and max. A natural cubic spline is used to interpolate between the tabulated values.
* and max. A natural cubic spline is used to interpolate between the tabulated values.
* The function is assumed to be zero for x < min or x > max.
* The function is assumed to be zero for x < min or x > max.
* @param min the value of x corresponding to the first element of values
* @param
[out]
min the value of x corresponding to the first element of values
* @param max the value of x corresponding to the last element of values
* @param
[out]
max the value of x corresponding to the last element of values
*/
*/
void
getFunctionParameters
(
std
::
vector
<
double
>&
values
,
double
&
min
,
double
&
max
)
const
;
void
getFunctionParameters
(
std
::
vector
<
double
>&
values
,
double
&
min
,
double
&
max
)
const
;
/**
/**
...
@@ -129,16 +129,16 @@ public:
...
@@ -129,16 +129,16 @@ public:
/**
/**
* Get the parameters for the tabulated function.
* Get the parameters for the tabulated function.
*
*
* @param values the tabulated values of the function f(x,y) at xsize uniformly spaced values of x between xmin
* @param
[out]
values the tabulated values of the function f(x,y) at xsize uniformly spaced values of x between xmin
* and xmax, and ysize values of y between ymin and ymax. A natural cubic spline is used to interpolate between the tabulated values.
* and xmax, and ysize values of y between ymin and ymax. A natural cubic spline is used to interpolate between the tabulated values.
* The function is assumed to be zero when x or y is outside its specified range. The values should be ordered so that
* The function is assumed to be zero when x or y is outside its specified range. The values should be ordered so that
* values[i+xsize*j] = f(x_i,y_j), where x_i is the i'th uniformly spaced value of x. This must be of length xsize*ysize.
* values[i+xsize*j] = f(x_i,y_j), where x_i is the i'th uniformly spaced value of x. This must be of length xsize*ysize.
* @param xsize the number of table elements along the x direction
* @param
[out]
xsize the number of table elements along the x direction
* @param ysize the number of table elements along the y direction
* @param
[out]
ysize the number of table elements along the y direction
* @param xmin the value of x corresponding to the first element of values
* @param
[out]
xmin the value of x corresponding to the first element of values
* @param xmax the value of x corresponding to the last element of values
* @param
[out]
xmax the value of x corresponding to the last element of values
* @param ymin the value of y corresponding to the first element of values
* @param
[out]
ymin the value of y corresponding to the first element of values
* @param ymax the value of y corresponding to the last element of values
* @param
[out]
ymax the value of y corresponding to the last element of values
*/
*/
void
getFunctionParameters
(
int
&
xsize
,
int
&
ysize
,
std
::
vector
<
double
>&
values
,
double
&
xmin
,
double
&
xmax
,
double
&
ymin
,
double
&
ymax
)
const
;
void
getFunctionParameters
(
int
&
xsize
,
int
&
ysize
,
std
::
vector
<
double
>&
values
,
double
&
xmin
,
double
&
xmax
,
double
&
ymin
,
double
&
ymax
)
const
;
/**
/**
...
@@ -194,21 +194,21 @@ public:
...
@@ -194,21 +194,21 @@ public:
/**
/**
* Get the parameters for the tabulated function.
* Get the parameters for the tabulated function.
*
*
* @param values the tabulated values of the function f(x,y,z) at xsize uniformly spaced values of x between xmin
* @param
[out]
values the tabulated values of the function f(x,y,z) at xsize uniformly spaced values of x between xmin
* and xmax, ysize values of y between ymin and ymax, and zsize values of z between zmin and zmax.
* and xmax, ysize values of y between ymin and ymax, and zsize values of z between zmin and zmax.
* A natural cubic spline is used to interpolate between the tabulated values. The function is
* A natural cubic spline is used to interpolate between the tabulated values. The function is
* assumed to be zero when x, y, or z is outside its specified range. The values should be ordered so
* assumed to be zero when x, y, or z is outside its specified range. The values should be ordered so
* that values[i+xsize*j+xsize*ysize*k] = f(x_i,y_j,z_k), where x_i is the i'th uniformly spaced value of x.
* that values[i+xsize*j+xsize*ysize*k] = f(x_i,y_j,z_k), where x_i is the i'th uniformly spaced value of x.
* This must be of length xsize*ysize*zsize.
* This must be of length xsize*ysize*zsize.
* @param xsize the number of table elements along the x direction
* @param
[out]
xsize the number of table elements along the x direction
* @param ysize the number of table elements along the y direction
* @param
[out]
ysize the number of table elements along the y direction
* @param
y
size the number of table elements along the z direction
* @param
[out] z
size the number of table elements along the z direction
* @param xmin the value of x corresponding to the first element of values
* @param
[out]
xmin the value of x corresponding to the first element of values
* @param xmax the value of x corresponding to the last element of values
* @param
[out]
xmax the value of x corresponding to the last element of values
* @param ymin the value of y corresponding to the first element of values
* @param
[out]
ymin the value of y corresponding to the first element of values
* @param ymax the value of y corresponding to the last element of values
* @param
[out]
ymax the value of y corresponding to the last element of values
* @param zmin the value of z corresponding to the first element of values
* @param
[out]
zmin the value of z corresponding to the first element of values
* @param zmax the value of z corresponding to the last element of values
* @param
[out]
zmax the value of z corresponding to the last element of values
*/
*/
void
getFunctionParameters
(
int
&
xsize
,
int
&
ysize
,
int
&
zsize
,
std
::
vector
<
double
>&
values
,
double
&
xmin
,
double
&
xmax
,
double
&
ymin
,
double
&
ymax
,
double
&
zmin
,
double
&
zmax
)
const
;
void
getFunctionParameters
(
int
&
xsize
,
int
&
ysize
,
int
&
zsize
,
std
::
vector
<
double
>&
values
,
double
&
xmin
,
double
&
xmax
,
double
&
ymin
,
double
&
ymax
,
double
&
zmin
,
double
&
zmax
)
const
;
/**
/**
...
@@ -222,7 +222,7 @@ public:
...
@@ -222,7 +222,7 @@ public:
* This must be of length xsize*ysize*zsize.
* This must be of length xsize*ysize*zsize.
* @param xsize the number of table elements along the x direction
* @param xsize the number of table elements along the x direction
* @param ysize the number of table elements along the y direction
* @param ysize the number of table elements along the y direction
* @param
y
size the number of table elements along the z direction
* @param
z
size the number of table elements along the z direction
* @param xmin the value of x corresponding to the first element of values
* @param xmin the value of x corresponding to the first element of values
* @param xmax the value of x corresponding to the last element of values
* @param xmax the value of x corresponding to the last element of values
* @param ymin the value of y corresponding to the first element of values
* @param ymin the value of y corresponding to the first element of values
...
@@ -257,7 +257,7 @@ public:
...
@@ -257,7 +257,7 @@ public:
/**
/**
* Get the parameters for the tabulated function.
* Get the parameters for the tabulated function.
*
*
* @param values
the tabulated values of the function f(x)
* @param
[out]
values the tabulated values of the function f(x)
*/
*/
void
getFunctionParameters
(
std
::
vector
<
double
>&
values
)
const
;
void
getFunctionParameters
(
std
::
vector
<
double
>&
values
)
const
;
/**
/**
...
@@ -293,9 +293,9 @@ public:
...
@@ -293,9 +293,9 @@ public:
/**
/**
* Get the parameters for the tabulated function.
* Get the parameters for the tabulated function.
*
*
* @param xsize the number of table elements along the x direction
* @param
[out]
xsize the number of table elements along the x direction
* @param ysize the number of table elements along the y direction
* @param
[out]
ysize the number of table elements along the y direction
* @param values the tabulated values of the function f(x,y), ordered so that
* @param
[out]
values the tabulated values of the function f(x,y), ordered so that
* values[i+xsize*j] = f(i,j). This must be of length xsize*ysize.
* values[i+xsize*j] = f(i,j). This must be of length xsize*ysize.
*/
*/
void
getFunctionParameters
(
int
&
xsize
,
int
&
ysize
,
std
::
vector
<
double
>&
values
)
const
;
void
getFunctionParameters
(
int
&
xsize
,
int
&
ysize
,
std
::
vector
<
double
>&
values
)
const
;
...
@@ -337,10 +337,10 @@ public:
...
@@ -337,10 +337,10 @@ public:
/**
/**
* Get the parameters for the tabulated function.
* Get the parameters for the tabulated function.
*
*
* @param xsize the number of table elements along the x direction
* @param
[out]
xsize the number of table elements along the x direction
* @param ysize the number of table elements along the y direction
* @param
[out]
ysize the number of table elements along the y direction
* @param zsize the number of table elements along the z direction
* @param
[out]
zsize the number of table elements along the z direction
* @param values the tabulated values of the function f(x,y,z), ordered so that
* @param
[out]
values the tabulated values of the function f(x,y,z), ordered so that
* values[i+xsize*j+xsize*ysize*k] = f(i,j,k). This must be of length xsize*ysize*zsize.
* values[i+xsize*j+xsize*ysize*k] = f(i,j,k). This must be of length xsize*ysize*zsize.
*/
*/
void
getFunctionParameters
(
int
&
xsize
,
int
&
ysize
,
int
&
zsize
,
std
::
vector
<
double
>&
values
)
const
;
void
getFunctionParameters
(
int
&
xsize
,
int
&
ysize
,
int
&
zsize
,
std
::
vector
<
double
>&
values
)
const
;
...
...
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