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
90fea164
Commit
90fea164
authored
Dec 13, 2015
by
Robert T. McGibbon
Browse files
Other header updates to bring docs into consistency with function signatures
parent
322bd639
Changes
2
Hide whitespace changes
Inline
Side-by-side
Showing
2 changed files
with
54 additions
and
54 deletions
+54
-54
olla/include/openmm/Kernel.h
olla/include/openmm/Kernel.h
+5
-5
openmmapi/include/openmm/TabulatedFunction.h
openmmapi/include/openmm/TabulatedFunction.h
+49
-49
No files found.
olla/include/openmm/Kernel.h
View file @
90fea164
...
@@ -40,16 +40,16 @@ namespace OpenMM {
...
@@ -40,16 +40,16 @@ namespace OpenMM {
/**
/**
* A Kernel encapsulates a particular implementation of a calculation that can be performed on the data
* A Kernel encapsulates a particular implementation of a calculation that can be performed on the data
* in a Context. Kernel objects are created by Platforms:
* in a Context. Kernel objects are created by Platforms:
*
*
* <pre>
* <pre>
* Kernel kernel = platform.createKernel(kernelName);
* Kernel kernel = platform.createKernel(kernelName);
* </pre>
* </pre>
*
*
* The Kernel class itself does not specify any details of what calculation is to be performed or the API
* The Kernel class itself does not specify any details of what calculation is to be performed or the API
* for calling it. Instead, subclasses of KernelImpl will define APIs which are appropriate to particular
* for calling it. Instead, subclasses of KernelImpl will define APIs which are appropriate to particular
* calculations. To execute a Kernel, you therefore request its implementation object and cast it to the
* calculations. To execute a Kernel, you therefore request its implementation object and cast it to the
* correct type:
* correct type:
*
*
* <pre>
* <pre>
* dynamic_cast<AddStreamsImpl&>(kernel.getImpl()).execute(stream1, stream2);
* dynamic_cast<AddStreamsImpl&>(kernel.getImpl()).execute(stream1, stream2);
* </pre>
* </pre>
...
@@ -61,8 +61,8 @@ public:
...
@@ -61,8 +61,8 @@ public:
Kernel
(
const
Kernel
&
copy
);
Kernel
(
const
Kernel
&
copy
);
/**
/**
* 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/TabulatedFunction.h
View file @
90fea164
...
@@ -40,10 +40,10 @@ namespace OpenMM {
...
@@ -40,10 +40,10 @@ namespace OpenMM {
/**
/**
* A TabulatedFunction uses a set of tabulated values to define a mathematical function.
* A TabulatedFunction uses a set of tabulated values to define a mathematical function.
* It can be used by various custom forces.
* It can be used by various custom forces.
*
*
* TabulatedFunction is an abstract class with concrete subclasses for more specific
* TabulatedFunction is an abstract class with concrete subclasses for more specific
* types of functions. There are subclasses for:
* types of functions. There are subclasses for:
*
*
* <ul>
* <ul>
* <li>1, 2, and 3 dimensional functions. The dimensionality of a function means
* <li>1, 2, and 3 dimensional functions. The dimensionality of a function means
* the number of input arguments it takes.</li>
* the number of input arguments it takes.</li>
...
@@ -69,7 +69,7 @@ class OPENMM_EXPORT Continuous1DFunction : public TabulatedFunction {
...
@@ -69,7 +69,7 @@ class OPENMM_EXPORT Continuous1DFunction : public TabulatedFunction {
public:
public:
/**
/**
* Create a Continuous1DFunction f(x) based on a set of tabulated values.
* Create a Continuous1DFunction f(x) based on a set of tabulated values.
*
*
* @param values the tabulated values of the function f(x) at uniformly spaced values of x between min
* @param 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.
...
@@ -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
;
/**
/**
...
@@ -113,7 +113,7 @@ class OPENMM_EXPORT Continuous2DFunction : public TabulatedFunction {
...
@@ -113,7 +113,7 @@ class OPENMM_EXPORT Continuous2DFunction : public TabulatedFunction {
public:
public:
/**
/**
* Create a Continuous2DFunction f(x,y) based on a set of tabulated values.
* Create a Continuous2DFunction f(x,y) based on a set of tabulated values.
*
*
* @param values the tabulated values of the function f(x,y) at xsize uniformly spaced values of x between xmin
* @param 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
...
@@ -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
;
/**
/**
...
@@ -173,7 +173,7 @@ class OPENMM_EXPORT Continuous3DFunction : public TabulatedFunction {
...
@@ -173,7 +173,7 @@ class OPENMM_EXPORT Continuous3DFunction : public TabulatedFunction {
public:
public:
/**
/**
* Create a Continuous3DFunction f(x,y,z) based on a set of tabulated values.
* Create a Continuous3DFunction f(x,y,z) based on a set of tabulated values.
*
*
* @param values the tabulated values of the function f(x,y,z) at xsize uniformly spaced values of x between xmin
* @param 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
...
@@ -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
...
@@ -250,14 +250,14 @@ class OPENMM_EXPORT Discrete1DFunction : public TabulatedFunction {
...
@@ -250,14 +250,14 @@ class OPENMM_EXPORT Discrete1DFunction : public TabulatedFunction {
public:
public:
/**
/**
* Create a Discrete1DFunction f(x) based on a set of tabulated values.
* Create a Discrete1DFunction f(x) based on a set of tabulated values.
*
*
* @param values the tabulated values of the function f(x)
* @param values the tabulated values of the function f(x)
*/
*/
Discrete1DFunction
(
const
std
::
vector
<
double
>&
values
);
Discrete1DFunction
(
const
std
::
vector
<
double
>&
values
);
/**
/**
* 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
;
/**
/**
...
@@ -283,7 +283,7 @@ class OPENMM_EXPORT Discrete2DFunction : public TabulatedFunction {
...
@@ -283,7 +283,7 @@ class OPENMM_EXPORT Discrete2DFunction : public TabulatedFunction {
public:
public:
/**
/**
* Create a Discrete2DFunction f(x,y) based on a set of tabulated values.
* Create a Discrete2DFunction f(x,y) based on a set of tabulated values.
*
*
* @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 values the tabulated values of the function f(x,y), ordered so that
* @param values the tabulated values of the function f(x,y), ordered so that
...
@@ -293,10 +293,10 @@ public:
...
@@ -293,10 +293,10 @@ 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 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
;
/**
/**
...
@@ -326,7 +326,7 @@ class OPENMM_EXPORT Discrete3DFunction : public TabulatedFunction {
...
@@ -326,7 +326,7 @@ class OPENMM_EXPORT Discrete3DFunction : public TabulatedFunction {
public:
public:
/**
/**
* Create a Discrete3DFunction f(x,y,z) based on a set of tabulated values.
* Create a Discrete3DFunction f(x,y,z) based on a set of tabulated values.
*
*
* @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 zsize the number of table elements along the z direction
* @param zsize the number of table elements along the z direction
...
@@ -337,11 +337,11 @@ public:
...
@@ -337,11 +337,11 @@ 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