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tsoc
openmm
Commits
75c9f3d5
Commit
75c9f3d5
authored
Jan 31, 2014
by
peastman
Browse files
Implemented serialization for TabulatedFunctions
parent
f25db674
Changes
12
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12 changed files
with
660 additions
and
85 deletions
+660
-85
serialization/include/openmm/serialization/TabulatedFunctionProxies.h
...n/include/openmm/serialization/TabulatedFunctionProxies.h
+108
-0
serialization/src/CustomCompoundBondForceProxy.cpp
serialization/src/CustomCompoundBondForceProxy.cpp
+19
-0
serialization/src/CustomGBForceProxy.cpp
serialization/src/CustomGBForceProxy.cpp
+14
-15
serialization/src/CustomHbondForceProxy.cpp
serialization/src/CustomHbondForceProxy.cpp
+14
-15
serialization/src/CustomNonbondedForceProxy.cpp
serialization/src/CustomNonbondedForceProxy.cpp
+14
-15
serialization/src/SerializationProxyRegistration.cpp
serialization/src/SerializationProxyRegistration.cpp
+19
-14
serialization/src/TabulatedFunctionProxies.cpp
serialization/src/TabulatedFunctionProxies.cpp
+208
-0
serialization/tests/TestSerializeCustomCompoundBondForce.cpp
serialization/tests/TestSerializeCustomCompoundBondForce.cpp
+17
-0
serialization/tests/TestSerializeCustomGBForce.cpp
serialization/tests/TestSerializeCustomGBForce.cpp
+6
-10
serialization/tests/TestSerializeCustomHbondForce.cpp
serialization/tests/TestSerializeCustomHbondForce.cpp
+6
-10
serialization/tests/TestSerializeCustomNonbondedForce.cpp
serialization/tests/TestSerializeCustomNonbondedForce.cpp
+5
-6
serialization/tests/TestSerializeTabulatedFunctions.cpp
serialization/tests/TestSerializeTabulatedFunctions.cpp
+230
-0
No files found.
serialization/include/openmm/serialization/TabulatedFunctionProxies.h
0 → 100644
View file @
75c9f3d5
#ifndef OPENMM_TABULATEDFUNCTION_PROXIES_H_
#define OPENMM_TABULATEDFUNCTION_PROXIES_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2014 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "openmm/internal/windowsExport.h"
#include "openmm/serialization/SerializationProxy.h"
namespace
OpenMM
{
/**
* This is a proxy for serializing Continuous1DFunction objects.
*/
class
OPENMM_EXPORT
Continuous1DFunctionProxy
:
public
SerializationProxy
{
public:
Continuous1DFunctionProxy
();
void
serialize
(
const
void
*
object
,
SerializationNode
&
node
)
const
;
void
*
deserialize
(
const
SerializationNode
&
node
)
const
;
};
/**
* This is a proxy for serializing Continuous2DFunction objects.
*/
class
OPENMM_EXPORT
Continuous2DFunctionProxy
:
public
SerializationProxy
{
public:
Continuous2DFunctionProxy
();
void
serialize
(
const
void
*
object
,
SerializationNode
&
node
)
const
;
void
*
deserialize
(
const
SerializationNode
&
node
)
const
;
};
/**
* This is a proxy for serializing Continuous3DFunction objects.
*/
class
OPENMM_EXPORT
Continuous3DFunctionProxy
:
public
SerializationProxy
{
public:
Continuous3DFunctionProxy
();
void
serialize
(
const
void
*
object
,
SerializationNode
&
node
)
const
;
void
*
deserialize
(
const
SerializationNode
&
node
)
const
;
};
/**
* This is a proxy for serializing Discrete1DFunction objects.
*/
class
OPENMM_EXPORT
Discrete1DFunctionProxy
:
public
SerializationProxy
{
public:
Discrete1DFunctionProxy
();
void
serialize
(
const
void
*
object
,
SerializationNode
&
node
)
const
;
void
*
deserialize
(
const
SerializationNode
&
node
)
const
;
};
/**
* This is a proxy for serializing Discrete2DFunction objects.
*/
class
OPENMM_EXPORT
Discrete2DFunctionProxy
:
public
SerializationProxy
{
public:
Discrete2DFunctionProxy
();
void
serialize
(
const
void
*
object
,
SerializationNode
&
node
)
const
;
void
*
deserialize
(
const
SerializationNode
&
node
)
const
;
};
/**
* This is a proxy for serializing Discrete3DFunction objects.
*/
class
OPENMM_EXPORT
Discrete3DFunctionProxy
:
public
SerializationProxy
{
public:
Discrete3DFunctionProxy
();
void
serialize
(
const
void
*
object
,
SerializationNode
&
node
)
const
;
void
*
deserialize
(
const
SerializationNode
&
node
)
const
;
};
}
// namespace OpenMM
#endif
/*OPENMM_TABULATEDFUNCTION_PROXIES_H_*/
serialization/src/CustomCompoundBondForceProxy.cpp
View file @
75c9f3d5
...
@@ -73,6 +73,9 @@ void CustomCompoundBondForceProxy::serialize(const void* object, SerializationNo
...
@@ -73,6 +73,9 @@ void CustomCompoundBondForceProxy::serialize(const void* object, SerializationNo
node
.
setDoubleProperty
(
key
.
str
(),
params
[
j
]);
node
.
setDoubleProperty
(
key
.
str
(),
params
[
j
]);
}
}
}
}
SerializationNode
&
functions
=
node
.
createChildNode
(
"Functions"
);
for
(
int
i
=
0
;
i
<
force
.
getNumTabulatedFunctions
();
i
++
)
functions
.
createChildNode
(
"Function"
,
&
force
.
getTabulatedFunction
(
i
)).
setStringProperty
(
"name"
,
force
.
getTabulatedFunctionName
(
i
));
}
}
void
*
CustomCompoundBondForceProxy
::
deserialize
(
const
SerializationNode
&
node
)
const
{
void
*
CustomCompoundBondForceProxy
::
deserialize
(
const
SerializationNode
&
node
)
const
{
...
@@ -110,6 +113,22 @@ void* CustomCompoundBondForceProxy::deserialize(const SerializationNode& node) c
...
@@ -110,6 +113,22 @@ void* CustomCompoundBondForceProxy::deserialize(const SerializationNode& node) c
}
}
force
->
addBond
(
particles
,
params
);
force
->
addBond
(
particles
,
params
);
}
}
const
SerializationNode
&
functions
=
node
.
getChildNode
(
"Functions"
);
for
(
int
i
=
0
;
i
<
(
int
)
functions
.
getChildren
().
size
();
i
++
)
{
const
SerializationNode
&
function
=
functions
.
getChildren
()[
i
];
if
(
function
.
hasProperty
(
"type"
))
{
force
->
addTabulatedFunction
(
function
.
getStringProperty
(
"name"
),
function
.
decodeObject
<
TabulatedFunction
>
());
}
else
{
// This is an old file created before TabulatedFunction existed.
const
SerializationNode
&
valuesNode
=
function
.
getChildNode
(
"Values"
);
vector
<
double
>
values
;
for
(
int
j
=
0
;
j
<
(
int
)
valuesNode
.
getChildren
().
size
();
j
++
)
values
.
push_back
(
valuesNode
.
getChildren
()[
j
].
getDoubleProperty
(
"v"
));
force
->
addTabulatedFunction
(
function
.
getStringProperty
(
"name"
),
new
Continuous1DFunction
(
values
,
function
.
getDoubleProperty
(
"min"
),
function
.
getDoubleProperty
(
"max"
)));
}
}
return
force
;
return
force
;
}
}
catch
(...)
{
catch
(...)
{
...
...
serialization/src/CustomGBForceProxy.cpp
View file @
75c9f3d5
...
@@ -87,16 +87,8 @@ void CustomGBForceProxy::serialize(const void* object, SerializationNode& node)
...
@@ -87,16 +87,8 @@ void CustomGBForceProxy::serialize(const void* object, SerializationNode& node)
exclusions
.
createChildNode
(
"Exclusion"
).
setIntProperty
(
"p1"
,
particle1
).
setIntProperty
(
"p2"
,
particle2
);
exclusions
.
createChildNode
(
"Exclusion"
).
setIntProperty
(
"p1"
,
particle1
).
setIntProperty
(
"p2"
,
particle2
);
}
}
SerializationNode
&
functions
=
node
.
createChildNode
(
"Functions"
);
SerializationNode
&
functions
=
node
.
createChildNode
(
"Functions"
);
for
(
int
i
=
0
;
i
<
force
.
getNumFunctions
();
i
++
)
{
for
(
int
i
=
0
;
i
<
force
.
getNumTabulatedFunctions
();
i
++
)
string
name
;
functions
.
createChildNode
(
"Function"
,
&
force
.
getTabulatedFunction
(
i
)).
setStringProperty
(
"name"
,
force
.
getTabulatedFunctionName
(
i
));
vector
<
double
>
values
;
double
min
,
max
;
force
.
getFunctionParameters
(
i
,
name
,
values
,
min
,
max
);
SerializationNode
&
node
=
functions
.
createChildNode
(
"Function"
).
setStringProperty
(
"name"
,
name
).
setDoubleProperty
(
"min"
,
min
).
setDoubleProperty
(
"max"
,
max
);
SerializationNode
&
valuesNode
=
node
.
createChildNode
(
"Values"
);
for
(
int
j
=
0
;
j
<
(
int
)
values
.
size
();
j
++
)
valuesNode
.
createChildNode
(
"Value"
).
setDoubleProperty
(
"v"
,
values
[
j
]);
}
}
}
void
*
CustomGBForceProxy
::
deserialize
(
const
SerializationNode
&
node
)
const
{
void
*
CustomGBForceProxy
::
deserialize
(
const
SerializationNode
&
node
)
const
{
...
@@ -147,11 +139,18 @@ void* CustomGBForceProxy::deserialize(const SerializationNode& node) const {
...
@@ -147,11 +139,18 @@ void* CustomGBForceProxy::deserialize(const SerializationNode& node) const {
const
SerializationNode
&
functions
=
node
.
getChildNode
(
"Functions"
);
const
SerializationNode
&
functions
=
node
.
getChildNode
(
"Functions"
);
for
(
int
i
=
0
;
i
<
(
int
)
functions
.
getChildren
().
size
();
i
++
)
{
for
(
int
i
=
0
;
i
<
(
int
)
functions
.
getChildren
().
size
();
i
++
)
{
const
SerializationNode
&
function
=
functions
.
getChildren
()[
i
];
const
SerializationNode
&
function
=
functions
.
getChildren
()[
i
];
const
SerializationNode
&
valuesNode
=
function
.
getChildNode
(
"Values"
);
if
(
function
.
hasProperty
(
"type"
))
{
vector
<
double
>
values
;
force
->
addTabulatedFunction
(
function
.
getStringProperty
(
"name"
),
function
.
decodeObject
<
TabulatedFunction
>
());
for
(
int
j
=
0
;
j
<
(
int
)
valuesNode
.
getChildren
().
size
();
j
++
)
}
values
.
push_back
(
valuesNode
.
getChildren
()[
j
].
getDoubleProperty
(
"v"
));
else
{
force
->
addFunction
(
function
.
getStringProperty
(
"name"
),
values
,
function
.
getDoubleProperty
(
"min"
),
function
.
getDoubleProperty
(
"max"
));
// This is an old file created before TabulatedFunction existed.
const
SerializationNode
&
valuesNode
=
function
.
getChildNode
(
"Values"
);
vector
<
double
>
values
;
for
(
int
j
=
0
;
j
<
(
int
)
valuesNode
.
getChildren
().
size
();
j
++
)
values
.
push_back
(
valuesNode
.
getChildren
()[
j
].
getDoubleProperty
(
"v"
));
force
->
addTabulatedFunction
(
function
.
getStringProperty
(
"name"
),
new
Continuous1DFunction
(
values
,
function
.
getDoubleProperty
(
"min"
),
function
.
getDoubleProperty
(
"max"
)));
}
}
}
return
force
;
return
force
;
}
}
...
...
serialization/src/CustomHbondForceProxy.cpp
View file @
75c9f3d5
...
@@ -92,16 +92,8 @@ void CustomHbondForceProxy::serialize(const void* object, SerializationNode& nod
...
@@ -92,16 +92,8 @@ void CustomHbondForceProxy::serialize(const void* object, SerializationNode& nod
exclusions
.
createChildNode
(
"Exclusion"
).
setIntProperty
(
"donor"
,
donor
).
setIntProperty
(
"acceptor"
,
acceptor
);
exclusions
.
createChildNode
(
"Exclusion"
).
setIntProperty
(
"donor"
,
donor
).
setIntProperty
(
"acceptor"
,
acceptor
);
}
}
SerializationNode
&
functions
=
node
.
createChildNode
(
"Functions"
);
SerializationNode
&
functions
=
node
.
createChildNode
(
"Functions"
);
for
(
int
i
=
0
;
i
<
force
.
getNumFunctions
();
i
++
)
{
for
(
int
i
=
0
;
i
<
force
.
getNumTabulatedFunctions
();
i
++
)
string
name
;
functions
.
createChildNode
(
"Function"
,
&
force
.
getTabulatedFunction
(
i
)).
setStringProperty
(
"name"
,
force
.
getTabulatedFunctionName
(
i
));
vector
<
double
>
values
;
double
min
,
max
;
force
.
getFunctionParameters
(
i
,
name
,
values
,
min
,
max
);
SerializationNode
&
node
=
functions
.
createChildNode
(
"Function"
).
setStringProperty
(
"name"
,
name
).
setDoubleProperty
(
"min"
,
min
).
setDoubleProperty
(
"max"
,
max
);
SerializationNode
&
valuesNode
=
node
.
createChildNode
(
"Values"
);
for
(
int
j
=
0
;
j
<
(
int
)
values
.
size
();
j
++
)
valuesNode
.
createChildNode
(
"Value"
).
setDoubleProperty
(
"v"
,
values
[
j
]);
}
}
}
void
*
CustomHbondForceProxy
::
deserialize
(
const
SerializationNode
&
node
)
const
{
void
*
CustomHbondForceProxy
::
deserialize
(
const
SerializationNode
&
node
)
const
{
...
@@ -159,11 +151,18 @@ void* CustomHbondForceProxy::deserialize(const SerializationNode& node) const {
...
@@ -159,11 +151,18 @@ void* CustomHbondForceProxy::deserialize(const SerializationNode& node) const {
const
SerializationNode
&
functions
=
node
.
getChildNode
(
"Functions"
);
const
SerializationNode
&
functions
=
node
.
getChildNode
(
"Functions"
);
for
(
int
i
=
0
;
i
<
(
int
)
functions
.
getChildren
().
size
();
i
++
)
{
for
(
int
i
=
0
;
i
<
(
int
)
functions
.
getChildren
().
size
();
i
++
)
{
const
SerializationNode
&
function
=
functions
.
getChildren
()[
i
];
const
SerializationNode
&
function
=
functions
.
getChildren
()[
i
];
const
SerializationNode
&
valuesNode
=
function
.
getChildNode
(
"Values"
);
if
(
function
.
hasProperty
(
"type"
))
{
vector
<
double
>
values
;
force
->
addTabulatedFunction
(
function
.
getStringProperty
(
"name"
),
function
.
decodeObject
<
TabulatedFunction
>
());
for
(
int
j
=
0
;
j
<
(
int
)
valuesNode
.
getChildren
().
size
();
j
++
)
}
values
.
push_back
(
valuesNode
.
getChildren
()[
j
].
getDoubleProperty
(
"v"
));
else
{
force
->
addFunction
(
function
.
getStringProperty
(
"name"
),
values
,
function
.
getDoubleProperty
(
"min"
),
function
.
getDoubleProperty
(
"max"
));
// This is an old file created before TabulatedFunction existed.
const
SerializationNode
&
valuesNode
=
function
.
getChildNode
(
"Values"
);
vector
<
double
>
values
;
for
(
int
j
=
0
;
j
<
(
int
)
valuesNode
.
getChildren
().
size
();
j
++
)
values
.
push_back
(
valuesNode
.
getChildren
()[
j
].
getDoubleProperty
(
"v"
));
force
->
addTabulatedFunction
(
function
.
getStringProperty
(
"name"
),
new
Continuous1DFunction
(
values
,
function
.
getDoubleProperty
(
"min"
),
function
.
getDoubleProperty
(
"max"
)));
}
}
}
return
force
;
return
force
;
}
}
...
...
serialization/src/CustomNonbondedForceProxy.cpp
View file @
75c9f3d5
...
@@ -74,16 +74,8 @@ void CustomNonbondedForceProxy::serialize(const void* object, SerializationNode&
...
@@ -74,16 +74,8 @@ void CustomNonbondedForceProxy::serialize(const void* object, SerializationNode&
exclusions
.
createChildNode
(
"Exclusion"
).
setIntProperty
(
"p1"
,
particle1
).
setIntProperty
(
"p2"
,
particle2
);
exclusions
.
createChildNode
(
"Exclusion"
).
setIntProperty
(
"p1"
,
particle1
).
setIntProperty
(
"p2"
,
particle2
);
}
}
SerializationNode
&
functions
=
node
.
createChildNode
(
"Functions"
);
SerializationNode
&
functions
=
node
.
createChildNode
(
"Functions"
);
for
(
int
i
=
0
;
i
<
force
.
getNumFunctions
();
i
++
)
{
for
(
int
i
=
0
;
i
<
force
.
getNumTabulatedFunctions
();
i
++
)
string
name
;
functions
.
createChildNode
(
"Function"
,
&
force
.
getTabulatedFunction
(
i
)).
setStringProperty
(
"name"
,
force
.
getTabulatedFunctionName
(
i
));
vector
<
double
>
values
;
double
min
,
max
;
force
.
getFunctionParameters
(
i
,
name
,
values
,
min
,
max
);
SerializationNode
&
node
=
functions
.
createChildNode
(
"Function"
).
setStringProperty
(
"name"
,
name
).
setDoubleProperty
(
"min"
,
min
).
setDoubleProperty
(
"max"
,
max
);
SerializationNode
&
valuesNode
=
node
.
createChildNode
(
"Values"
);
for
(
int
j
=
0
;
j
<
(
int
)
values
.
size
();
j
++
)
valuesNode
.
createChildNode
(
"Value"
).
setDoubleProperty
(
"v"
,
values
[
j
]);
}
}
}
void
*
CustomNonbondedForceProxy
::
deserialize
(
const
SerializationNode
&
node
)
const
{
void
*
CustomNonbondedForceProxy
::
deserialize
(
const
SerializationNode
&
node
)
const
{
...
@@ -124,11 +116,18 @@ void* CustomNonbondedForceProxy::deserialize(const SerializationNode& node) cons
...
@@ -124,11 +116,18 @@ void* CustomNonbondedForceProxy::deserialize(const SerializationNode& node) cons
const
SerializationNode
&
functions
=
node
.
getChildNode
(
"Functions"
);
const
SerializationNode
&
functions
=
node
.
getChildNode
(
"Functions"
);
for
(
int
i
=
0
;
i
<
(
int
)
functions
.
getChildren
().
size
();
i
++
)
{
for
(
int
i
=
0
;
i
<
(
int
)
functions
.
getChildren
().
size
();
i
++
)
{
const
SerializationNode
&
function
=
functions
.
getChildren
()[
i
];
const
SerializationNode
&
function
=
functions
.
getChildren
()[
i
];
const
SerializationNode
&
valuesNode
=
function
.
getChildNode
(
"Values"
);
if
(
function
.
hasProperty
(
"type"
))
{
vector
<
double
>
values
;
force
->
addTabulatedFunction
(
function
.
getStringProperty
(
"name"
),
function
.
decodeObject
<
TabulatedFunction
>
());
for
(
int
j
=
0
;
j
<
(
int
)
valuesNode
.
getChildren
().
size
();
j
++
)
}
values
.
push_back
(
valuesNode
.
getChildren
()[
j
].
getDoubleProperty
(
"v"
));
else
{
force
->
addFunction
(
function
.
getStringProperty
(
"name"
),
values
,
function
.
getDoubleProperty
(
"min"
),
function
.
getDoubleProperty
(
"max"
));
// This is an old file created before TabulatedFunction existed.
const
SerializationNode
&
valuesNode
=
function
.
getChildNode
(
"Values"
);
vector
<
double
>
values
;
for
(
int
j
=
0
;
j
<
(
int
)
valuesNode
.
getChildren
().
size
();
j
++
)
values
.
push_back
(
valuesNode
.
getChildren
()[
j
].
getDoubleProperty
(
"v"
));
force
->
addTabulatedFunction
(
function
.
getStringProperty
(
"name"
),
new
Continuous1DFunction
(
values
,
function
.
getDoubleProperty
(
"min"
),
function
.
getDoubleProperty
(
"max"
)));
}
}
}
return
force
;
return
force
;
}
}
...
...
serialization/src/SerializationProxyRegistration.cpp
View file @
75c9f3d5
...
@@ -30,6 +30,7 @@
...
@@ -30,6 +30,7 @@
* -------------------------------------------------------------------------- */
* -------------------------------------------------------------------------- */
#include "openmm/AndersenThermostat.h"
#include "openmm/AndersenThermostat.h"
#include "openmm/BrownianIntegrator.h"
#include "openmm/CMAPTorsionForce.h"
#include "openmm/CMAPTorsionForce.h"
#include "openmm/CMMotionRemover.h"
#include "openmm/CMMotionRemover.h"
#include "openmm/CustomAngleForce.h"
#include "openmm/CustomAngleForce.h"
...
@@ -38,26 +39,26 @@
...
@@ -38,26 +39,26 @@
#include "openmm/CustomExternalForce.h"
#include "openmm/CustomExternalForce.h"
#include "openmm/CustomGBForce.h"
#include "openmm/CustomGBForce.h"
#include "openmm/CustomHbondForce.h"
#include "openmm/CustomHbondForce.h"
#include "openmm/CustomIntegrator.h"
#include "openmm/CustomNonbondedForce.h"
#include "openmm/CustomNonbondedForce.h"
#include "openmm/CustomTorsionForce.h"
#include "openmm/CustomTorsionForce.h"
#include "openmm/HarmonicAngleForce.h"
#include "openmm/GBSAOBCForce.h"
#include "openmm/GBSAOBCForce.h"
#include "openmm/GBVIForce.h"
#include "openmm/GBVIForce.h"
#include "openmm/HarmonicAngleForce.h"
#include "openmm/HarmonicBondForce.h"
#include "openmm/HarmonicBondForce.h"
#include "openmm/LangevinIntegrator.h"
#include "openmm/MonteCarloBarostat.h"
#include "openmm/MonteCarloBarostat.h"
#include "openmm/NonbondedForce.h"
#include "openmm/NonbondedForce.h"
#include "openmm/PeriodicTorsionForce.h"
#include "openmm/PeriodicTorsionForce.h"
#include "openmm/RBTorsionForce.h"
#include "openmm/RBTorsionForce.h"
#include "openmm/System.h"
#include "openmm/System.h"
#include "openmm/TabulatedFunction.h"
#include "openmm/BrownianIntegrator.h"
#include "openmm/CustomIntegrator.h"
#include "openmm/LangevinIntegrator.h"
#include "openmm/VariableLangevinIntegrator.h"
#include "openmm/VariableLangevinIntegrator.h"
#include "openmm/VariableVerletIntegrator.h"
#include "openmm/VariableVerletIntegrator.h"
#include "openmm/VerletIntegrator.h"
#include "openmm/VerletIntegrator.h"
#include "openmm/serialization/SerializationProxy.h"
#include "openmm/serialization/SerializationProxy.h"
#include "openmm/serialization/BrownianIntegratorProxy.h"
#include "openmm/serialization/AndersenThermostatProxy.h"
#include "openmm/serialization/AndersenThermostatProxy.h"
#include "openmm/serialization/CMAPTorsionForceProxy.h"
#include "openmm/serialization/CMAPTorsionForceProxy.h"
#include "openmm/serialization/CMMotionRemoverProxy.h"
#include "openmm/serialization/CMMotionRemoverProxy.h"
...
@@ -67,23 +68,21 @@
...
@@ -67,23 +68,21 @@
#include "openmm/serialization/CustomExternalForceProxy.h"
#include "openmm/serialization/CustomExternalForceProxy.h"
#include "openmm/serialization/CustomGBForceProxy.h"
#include "openmm/serialization/CustomGBForceProxy.h"
#include "openmm/serialization/CustomHbondForceProxy.h"
#include "openmm/serialization/CustomHbondForceProxy.h"
#include "openmm/serialization/CustomIntegratorProxy.h"
#include "openmm/serialization/CustomNonbondedForceProxy.h"
#include "openmm/serialization/CustomNonbondedForceProxy.h"
#include "openmm/serialization/CustomTorsionForceProxy.h"
#include "openmm/serialization/CustomTorsionForceProxy.h"
#include "openmm/serialization/GBSAOBCForceProxy.h"
#include "openmm/serialization/GBSAOBCForceProxy.h"
#include "openmm/serialization/GBVIForceProxy.h"
#include "openmm/serialization/GBVIForceProxy.h"
#include "openmm/serialization/HarmonicAngleForceProxy.h"
#include "openmm/serialization/HarmonicAngleForceProxy.h"
#include "openmm/serialization/HarmonicBondForceProxy.h"
#include "openmm/serialization/HarmonicBondForceProxy.h"
#include "openmm/serialization/LangevinIntegratorProxy.h"
#include "openmm/serialization/MonteCarloBarostatProxy.h"
#include "openmm/serialization/MonteCarloBarostatProxy.h"
#include "openmm/serialization/NonbondedForceProxy.h"
#include "openmm/serialization/NonbondedForceProxy.h"
#include "openmm/serialization/PeriodicTorsionForceProxy.h"
#include "openmm/serialization/PeriodicTorsionForceProxy.h"
#include "openmm/serialization/RBTorsionForceProxy.h"
#include "openmm/serialization/RBTorsionForceProxy.h"
#include "openmm/serialization/SystemProxy.h"
#include "openmm/serialization/StateProxy.h"
#include "openmm/serialization/StateProxy.h"
#include "openmm/serialization/SystemProxy.h"
#include "openmm/serialization/BrownianIntegratorProxy.h"
#include "openmm/serialization/TabulatedFunctionProxies.h"
#include "openmm/serialization/CustomIntegratorProxy.h"
#include "openmm/serialization/LangevinIntegratorProxy.h"
#include "openmm/serialization/VariableLangevinIntegratorProxy.h"
#include "openmm/serialization/VariableLangevinIntegratorProxy.h"
#include "openmm/serialization/VariableVerletIntegratorProxy.h"
#include "openmm/serialization/VariableVerletIntegratorProxy.h"
#include "openmm/serialization/VerletIntegratorProxy.h"
#include "openmm/serialization/VerletIntegratorProxy.h"
...
@@ -104,29 +103,35 @@ using namespace OpenMM;
...
@@ -104,29 +103,35 @@ using namespace OpenMM;
extern
"C"
void
registerSerializationProxies
()
{
extern
"C"
void
registerSerializationProxies
()
{
SerializationProxy
::
registerProxy
(
typeid
(
AndersenThermostat
),
new
AndersenThermostatProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
AndersenThermostat
),
new
AndersenThermostatProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
BrownianIntegrator
),
new
BrownianIntegratorProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CMAPTorsionForce
),
new
CMAPTorsionForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CMAPTorsionForce
),
new
CMAPTorsionForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CMMotionRemover
),
new
CMMotionRemoverProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CMMotionRemover
),
new
CMMotionRemoverProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
Continuous1DFunction
),
new
Continuous1DFunctionProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
Continuous2DFunction
),
new
Continuous2DFunctionProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
Continuous3DFunction
),
new
Continuous3DFunctionProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomAngleForce
),
new
CustomAngleForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomAngleForce
),
new
CustomAngleForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomBondForce
),
new
CustomBondForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomBondForce
),
new
CustomBondForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomCompoundBondForce
),
new
CustomCompoundBondForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomCompoundBondForce
),
new
CustomCompoundBondForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomExternalForce
),
new
CustomExternalForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomExternalForce
),
new
CustomExternalForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomGBForce
),
new
CustomGBForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomGBForce
),
new
CustomGBForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomHbondForce
),
new
CustomHbondForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomHbondForce
),
new
CustomHbondForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomIntegrator
),
new
CustomIntegratorProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomNonbondedForce
),
new
CustomNonbondedForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomNonbondedForce
),
new
CustomNonbondedForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomTorsionForce
),
new
CustomTorsionForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomTorsionForce
),
new
CustomTorsionForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
Discrete1DFunction
),
new
Discrete1DFunctionProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
Discrete2DFunction
),
new
Discrete2DFunctionProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
Discrete3DFunction
),
new
Discrete3DFunctionProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
GBSAOBCForce
),
new
GBSAOBCForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
GBSAOBCForce
),
new
GBSAOBCForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
GBVIForce
),
new
GBVIForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
GBVIForce
),
new
GBVIForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
HarmonicAngleForce
),
new
HarmonicAngleForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
HarmonicAngleForce
),
new
HarmonicAngleForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
HarmonicBondForce
),
new
HarmonicBondForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
HarmonicBondForce
),
new
HarmonicBondForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
LangevinIntegrator
),
new
LangevinIntegratorProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
MonteCarloBarostat
),
new
MonteCarloBarostatProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
MonteCarloBarostat
),
new
MonteCarloBarostatProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
NonbondedForce
),
new
NonbondedForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
NonbondedForce
),
new
NonbondedForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
PeriodicTorsionForce
),
new
PeriodicTorsionForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
PeriodicTorsionForce
),
new
PeriodicTorsionForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
RBTorsionForce
),
new
RBTorsionForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
RBTorsionForce
),
new
RBTorsionForceProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
System
),
new
SystemProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
System
),
new
SystemProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
State
),
new
StateProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
State
),
new
StateProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
BrownianIntegrator
),
new
BrownianIntegratorProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
CustomIntegrator
),
new
CustomIntegratorProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
LangevinIntegrator
),
new
LangevinIntegratorProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
VariableLangevinIntegrator
),
new
VariableLangevinIntegratorProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
VariableLangevinIntegrator
),
new
VariableLangevinIntegratorProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
VariableVerletIntegrator
),
new
VariableVerletIntegratorProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
VariableVerletIntegrator
),
new
VariableVerletIntegratorProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
VerletIntegrator
),
new
VerletIntegratorProxy
());
SerializationProxy
::
registerProxy
(
typeid
(
VerletIntegrator
),
new
VerletIntegratorProxy
());
...
...
serialization/src/TabulatedFunctionProxies.cpp
0 → 100644
View file @
75c9f3d5
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2014 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "openmm/serialization/TabulatedFunctionProxies.h"
#include "openmm/serialization/SerializationNode.h"
#include "openmm/TabulatedFunction.h"
#include <sstream>
using
namespace
OpenMM
;
using
namespace
std
;
Continuous1DFunctionProxy
::
Continuous1DFunctionProxy
()
:
SerializationProxy
(
"Continuous1DFunction"
)
{
}
void
Continuous1DFunctionProxy
::
serialize
(
const
void
*
object
,
SerializationNode
&
node
)
const
{
node
.
setIntProperty
(
"version"
,
1
);
const
Continuous1DFunction
&
function
=
*
reinterpret_cast
<
const
Continuous1DFunction
*>
(
object
);
double
min
,
max
;
vector
<
double
>
values
;
function
.
getFunctionParameters
(
values
,
min
,
max
);
node
.
setDoubleProperty
(
"min"
,
min
);
node
.
setDoubleProperty
(
"max"
,
max
);
SerializationNode
&
valuesNode
=
node
.
createChildNode
(
"Values"
);
for
(
int
j
=
0
;
j
<
(
int
)
values
.
size
();
j
++
)
valuesNode
.
createChildNode
(
"Value"
).
setDoubleProperty
(
"v"
,
values
[
j
]);
}
void
*
Continuous1DFunctionProxy
::
deserialize
(
const
SerializationNode
&
node
)
const
{
if
(
node
.
getIntProperty
(
"version"
)
!=
1
)
throw
OpenMMException
(
"Unsupported version number"
);
const
SerializationNode
&
valuesNode
=
node
.
getChildNode
(
"Values"
);
vector
<
double
>
values
;
for
(
int
j
=
0
;
j
<
(
int
)
valuesNode
.
getChildren
().
size
();
j
++
)
values
.
push_back
(
valuesNode
.
getChildren
()[
j
].
getDoubleProperty
(
"v"
));
return
new
Continuous1DFunction
(
values
,
node
.
getDoubleProperty
(
"min"
),
node
.
getDoubleProperty
(
"max"
));
}
Continuous2DFunctionProxy
::
Continuous2DFunctionProxy
()
:
SerializationProxy
(
"Continuous2DFunction"
)
{
}
void
Continuous2DFunctionProxy
::
serialize
(
const
void
*
object
,
SerializationNode
&
node
)
const
{
node
.
setIntProperty
(
"version"
,
1
);
const
Continuous2DFunction
&
function
=
*
reinterpret_cast
<
const
Continuous2DFunction
*>
(
object
);
int
xsize
,
ysize
;
double
xmin
,
xmax
,
ymin
,
ymax
;
vector
<
double
>
values
;
function
.
getFunctionParameters
(
xsize
,
ysize
,
values
,
xmin
,
xmax
,
ymin
,
ymax
);
node
.
setDoubleProperty
(
"xsize"
,
xsize
);
node
.
setDoubleProperty
(
"ysize"
,
ysize
);
node
.
setDoubleProperty
(
"xmin"
,
xmin
);
node
.
setDoubleProperty
(
"xmax"
,
xmax
);
node
.
setDoubleProperty
(
"ymin"
,
ymin
);
node
.
setDoubleProperty
(
"ymax"
,
ymax
);
SerializationNode
&
valuesNode
=
node
.
createChildNode
(
"Values"
);
for
(
int
j
=
0
;
j
<
(
int
)
values
.
size
();
j
++
)
valuesNode
.
createChildNode
(
"Value"
).
setDoubleProperty
(
"v"
,
values
[
j
]);
}
void
*
Continuous2DFunctionProxy
::
deserialize
(
const
SerializationNode
&
node
)
const
{
if
(
node
.
getIntProperty
(
"version"
)
!=
1
)
throw
OpenMMException
(
"Unsupported version number"
);
const
SerializationNode
&
valuesNode
=
node
.
getChildNode
(
"Values"
);
vector
<
double
>
values
;
for
(
int
j
=
0
;
j
<
(
int
)
valuesNode
.
getChildren
().
size
();
j
++
)
values
.
push_back
(
valuesNode
.
getChildren
()[
j
].
getDoubleProperty
(
"v"
));
return
new
Continuous2DFunction
(
node
.
getIntProperty
(
"xsize"
),
node
.
getIntProperty
(
"ysize"
),
values
,
node
.
getDoubleProperty
(
"xmin"
),
node
.
getDoubleProperty
(
"xmax"
),
node
.
getDoubleProperty
(
"ymin"
),
node
.
getDoubleProperty
(
"ymax"
));
}
Continuous3DFunctionProxy
::
Continuous3DFunctionProxy
()
:
SerializationProxy
(
"Continuous3DFunction"
)
{
}
void
Continuous3DFunctionProxy
::
serialize
(
const
void
*
object
,
SerializationNode
&
node
)
const
{
node
.
setIntProperty
(
"version"
,
1
);
const
Continuous3DFunction
&
function
=
*
reinterpret_cast
<
const
Continuous3DFunction
*>
(
object
);
int
xsize
,
ysize
,
zsize
;
double
xmin
,
xmax
,
ymin
,
ymax
,
zmin
,
zmax
;
vector
<
double
>
values
;
function
.
getFunctionParameters
(
xsize
,
ysize
,
zsize
,
values
,
xmin
,
xmax
,
ymin
,
ymax
,
zmin
,
zmax
);
node
.
setDoubleProperty
(
"xsize"
,
xsize
);
node
.
setDoubleProperty
(
"ysize"
,
ysize
);
node
.
setDoubleProperty
(
"zsize"
,
zsize
);
node
.
setDoubleProperty
(
"xmin"
,
xmin
);
node
.
setDoubleProperty
(
"xmax"
,
xmax
);
node
.
setDoubleProperty
(
"ymin"
,
ymin
);
node
.
setDoubleProperty
(
"ymax"
,
ymax
);
node
.
setDoubleProperty
(
"zmin"
,
zmin
);
node
.
setDoubleProperty
(
"zmax"
,
zmax
);
SerializationNode
&
valuesNode
=
node
.
createChildNode
(
"Values"
);
for
(
int
j
=
0
;
j
<
(
int
)
values
.
size
();
j
++
)
valuesNode
.
createChildNode
(
"Value"
).
setDoubleProperty
(
"v"
,
values
[
j
]);
}
void
*
Continuous3DFunctionProxy
::
deserialize
(
const
SerializationNode
&
node
)
const
{
if
(
node
.
getIntProperty
(
"version"
)
!=
1
)
throw
OpenMMException
(
"Unsupported version number"
);
const
SerializationNode
&
valuesNode
=
node
.
getChildNode
(
"Values"
);
vector
<
double
>
values
;
for
(
int
j
=
0
;
j
<
(
int
)
valuesNode
.
getChildren
().
size
();
j
++
)
values
.
push_back
(
valuesNode
.
getChildren
()[
j
].
getDoubleProperty
(
"v"
));
return
new
Continuous3DFunction
(
node
.
getIntProperty
(
"xsize"
),
node
.
getIntProperty
(
"ysize"
),
node
.
getIntProperty
(
"zsize"
),
values
,
node
.
getDoubleProperty
(
"xmin"
),
node
.
getDoubleProperty
(
"xmax"
),
node
.
getDoubleProperty
(
"ymin"
),
node
.
getDoubleProperty
(
"ymax"
),
node
.
getDoubleProperty
(
"zmin"
),
node
.
getDoubleProperty
(
"zmax"
));
}
Discrete1DFunctionProxy
::
Discrete1DFunctionProxy
()
:
SerializationProxy
(
"Discrete1DFunction"
)
{
}
void
Discrete1DFunctionProxy
::
serialize
(
const
void
*
object
,
SerializationNode
&
node
)
const
{
node
.
setIntProperty
(
"version"
,
1
);
const
Discrete1DFunction
&
function
=
*
reinterpret_cast
<
const
Discrete1DFunction
*>
(
object
);
vector
<
double
>
values
;
function
.
getFunctionParameters
(
values
);
SerializationNode
&
valuesNode
=
node
.
createChildNode
(
"Values"
);
for
(
int
j
=
0
;
j
<
(
int
)
values
.
size
();
j
++
)
valuesNode
.
createChildNode
(
"Value"
).
setDoubleProperty
(
"v"
,
values
[
j
]);
}
void
*
Discrete1DFunctionProxy
::
deserialize
(
const
SerializationNode
&
node
)
const
{
if
(
node
.
getIntProperty
(
"version"
)
!=
1
)
throw
OpenMMException
(
"Unsupported version number"
);
const
SerializationNode
&
valuesNode
=
node
.
getChildNode
(
"Values"
);
vector
<
double
>
values
;
for
(
int
j
=
0
;
j
<
(
int
)
valuesNode
.
getChildren
().
size
();
j
++
)
values
.
push_back
(
valuesNode
.
getChildren
()[
j
].
getDoubleProperty
(
"v"
));
return
new
Discrete1DFunction
(
values
);
}
Discrete2DFunctionProxy
::
Discrete2DFunctionProxy
()
:
SerializationProxy
(
"Discrete2DFunction"
)
{
}
void
Discrete2DFunctionProxy
::
serialize
(
const
void
*
object
,
SerializationNode
&
node
)
const
{
node
.
setIntProperty
(
"version"
,
1
);
const
Discrete2DFunction
&
function
=
*
reinterpret_cast
<
const
Discrete2DFunction
*>
(
object
);
int
xsize
,
ysize
;
vector
<
double
>
values
;
function
.
getFunctionParameters
(
xsize
,
ysize
,
values
);
node
.
setDoubleProperty
(
"xsize"
,
xsize
);
node
.
setDoubleProperty
(
"ysize"
,
ysize
);
SerializationNode
&
valuesNode
=
node
.
createChildNode
(
"Values"
);
for
(
int
j
=
0
;
j
<
(
int
)
values
.
size
();
j
++
)
valuesNode
.
createChildNode
(
"Value"
).
setDoubleProperty
(
"v"
,
values
[
j
]);
}
void
*
Discrete2DFunctionProxy
::
deserialize
(
const
SerializationNode
&
node
)
const
{
if
(
node
.
getIntProperty
(
"version"
)
!=
1
)
throw
OpenMMException
(
"Unsupported version number"
);
const
SerializationNode
&
valuesNode
=
node
.
getChildNode
(
"Values"
);
vector
<
double
>
values
;
for
(
int
j
=
0
;
j
<
(
int
)
valuesNode
.
getChildren
().
size
();
j
++
)
values
.
push_back
(
valuesNode
.
getChildren
()[
j
].
getDoubleProperty
(
"v"
));
return
new
Discrete2DFunction
(
node
.
getIntProperty
(
"xsize"
),
node
.
getIntProperty
(
"ysize"
),
values
);
}
Discrete3DFunctionProxy
::
Discrete3DFunctionProxy
()
:
SerializationProxy
(
"Discrete3DFunction"
)
{
}
void
Discrete3DFunctionProxy
::
serialize
(
const
void
*
object
,
SerializationNode
&
node
)
const
{
node
.
setIntProperty
(
"version"
,
1
);
const
Discrete3DFunction
&
function
=
*
reinterpret_cast
<
const
Discrete3DFunction
*>
(
object
);
int
xsize
,
ysize
,
zsize
;
vector
<
double
>
values
;
function
.
getFunctionParameters
(
xsize
,
ysize
,
zsize
,
values
);
node
.
setDoubleProperty
(
"xsize"
,
xsize
);
node
.
setDoubleProperty
(
"ysize"
,
ysize
);
node
.
setDoubleProperty
(
"zsize"
,
zsize
);
SerializationNode
&
valuesNode
=
node
.
createChildNode
(
"Values"
);
for
(
int
j
=
0
;
j
<
(
int
)
values
.
size
();
j
++
)
valuesNode
.
createChildNode
(
"Value"
).
setDoubleProperty
(
"v"
,
values
[
j
]);
}
void
*
Discrete3DFunctionProxy
::
deserialize
(
const
SerializationNode
&
node
)
const
{
if
(
node
.
getIntProperty
(
"version"
)
!=
1
)
throw
OpenMMException
(
"Unsupported version number"
);
const
SerializationNode
&
valuesNode
=
node
.
getChildNode
(
"Values"
);
vector
<
double
>
values
;
for
(
int
j
=
0
;
j
<
(
int
)
valuesNode
.
getChildren
().
size
();
j
++
)
values
.
push_back
(
valuesNode
.
getChildren
()[
j
].
getDoubleProperty
(
"v"
));
return
new
Discrete3DFunction
(
node
.
getIntProperty
(
"xsize"
),
node
.
getIntProperty
(
"ysize"
),
node
.
getIntProperty
(
"zsize"
),
values
);
}
serialization/tests/TestSerializeCustomCompoundBondForce.cpp
View file @
75c9f3d5
...
@@ -62,6 +62,10 @@ void testSerialization() {
...
@@ -62,6 +62,10 @@ void testSerialization() {
particles
[
2
]
=
1
;
particles
[
2
]
=
1
;
params
[
0
]
=
2.1
;
params
[
0
]
=
2.1
;
force
.
addBond
(
particles
,
params
);
force
.
addBond
(
particles
,
params
);
vector
<
double
>
values
(
10
);
for
(
int
i
=
0
;
i
<
10
;
i
++
)
values
[
i
]
=
sin
((
double
)
i
);
force
.
addTabulatedFunction
(
"f"
,
new
Continuous1DFunction
(
values
,
0.5
,
1.5
));
// Serialize and then deserialize it.
// Serialize and then deserialize it.
...
@@ -95,6 +99,19 @@ void testSerialization() {
...
@@ -95,6 +99,19 @@ void testSerialization() {
for
(
int
j
=
0
;
j
<
(
int
)
particles1
.
size
();
j
++
)
for
(
int
j
=
0
;
j
<
(
int
)
particles1
.
size
();
j
++
)
ASSERT_EQUAL
(
particles1
[
j
],
particles2
[
j
]);
ASSERT_EQUAL
(
particles1
[
j
],
particles2
[
j
]);
}
}
ASSERT_EQUAL
(
force
.
getNumTabulatedFunctions
(),
force2
.
getNumTabulatedFunctions
());
for
(
int
i
=
0
;
i
<
force
.
getNumTabulatedFunctions
();
i
++
)
{
double
min1
,
min2
,
max1
,
max2
;
vector
<
double
>
val1
,
val2
;
dynamic_cast
<
Continuous1DFunction
&>
(
force
.
getTabulatedFunction
(
i
)).
getFunctionParameters
(
val1
,
min1
,
max1
);
dynamic_cast
<
Continuous1DFunction
&>
(
force2
.
getTabulatedFunction
(
i
)).
getFunctionParameters
(
val2
,
min2
,
max2
);
ASSERT_EQUAL
(
force
.
getTabulatedFunctionName
(
i
),
force2
.
getTabulatedFunctionName
(
i
));
ASSERT_EQUAL
(
min1
,
min2
);
ASSERT_EQUAL
(
max1
,
max2
);
ASSERT_EQUAL
(
val1
.
size
(),
val2
.
size
());
for
(
int
j
=
0
;
j
<
(
int
)
val1
.
size
();
j
++
)
ASSERT_EQUAL
(
val1
[
j
],
val2
[
j
]);
}
}
}
int
main
()
{
int
main
()
{
...
...
serialization/tests/TestSerializeCustomGBForce.cpp
View file @
75c9f3d5
...
@@ -63,7 +63,7 @@ void testSerialization() {
...
@@ -63,7 +63,7 @@ void testSerialization() {
vector
<
double
>
values
(
10
);
vector
<
double
>
values
(
10
);
for
(
int
i
=
0
;
i
<
10
;
i
++
)
for
(
int
i
=
0
;
i
<
10
;
i
++
)
values
[
i
]
=
sin
((
double
)
i
);
values
[
i
]
=
sin
((
double
)
i
);
force
.
addFunction
(
"f"
,
values
,
0.5
,
1.5
);
force
.
add
Tabulated
Function
(
"f"
,
new
Discrete1DFunction
(
values
)
);
// Serialize and then deserialize it.
// Serialize and then deserialize it.
...
@@ -120,16 +120,12 @@ void testSerialization() {
...
@@ -120,16 +120,12 @@ void testSerialization() {
ASSERT_EQUAL
(
a1
,
a2
);
ASSERT_EQUAL
(
a1
,
a2
);
ASSERT_EQUAL
(
b1
,
b2
);
ASSERT_EQUAL
(
b1
,
b2
);
}
}
ASSERT_EQUAL
(
force
.
getNumFunctions
(),
force2
.
getNumFunctions
());
ASSERT_EQUAL
(
force
.
getNumTabulatedFunctions
(),
force2
.
getNumTabulatedFunctions
());
for
(
int
i
=
0
;
i
<
force
.
getNumFunctions
();
i
++
)
{
for
(
int
i
=
0
;
i
<
force
.
getNumTabulatedFunctions
();
i
++
)
{
string
name1
,
name2
;
double
min1
,
min2
,
max1
,
max2
;
vector
<
double
>
val1
,
val2
;
vector
<
double
>
val1
,
val2
;
force
.
getFunctionParameters
(
i
,
name1
,
val1
,
min1
,
max1
);
dynamic_cast
<
Discrete1DFunction
&>
(
force
.
getTabulatedFunction
(
i
)).
getFunctionParameters
(
val1
);
force2
.
getFunctionParameters
(
i
,
name2
,
val2
,
min2
,
max2
);
dynamic_cast
<
Discrete1DFunction
&>
(
force2
.
getTabulatedFunction
(
i
)).
getFunctionParameters
(
val2
);
ASSERT_EQUAL
(
name1
,
name2
);
ASSERT_EQUAL
(
force
.
getTabulatedFunctionName
(
i
),
force2
.
getTabulatedFunctionName
(
i
));
ASSERT_EQUAL
(
min1
,
min2
);
ASSERT_EQUAL
(
max1
,
max2
);
ASSERT_EQUAL
(
val1
.
size
(),
val2
.
size
());
ASSERT_EQUAL
(
val1
.
size
(),
val2
.
size
());
for
(
int
j
=
0
;
j
<
(
int
)
val1
.
size
();
j
++
)
for
(
int
j
=
0
;
j
<
(
int
)
val1
.
size
();
j
++
)
ASSERT_EQUAL
(
val1
[
j
],
val2
[
j
]);
ASSERT_EQUAL
(
val1
[
j
],
val2
[
j
]);
...
...
serialization/tests/TestSerializeCustomHbondForce.cpp
View file @
75c9f3d5
...
@@ -66,7 +66,7 @@ void testSerialization() {
...
@@ -66,7 +66,7 @@ void testSerialization() {
vector
<
double
>
values
(
10
);
vector
<
double
>
values
(
10
);
for
(
int
i
=
0
;
i
<
10
;
i
++
)
for
(
int
i
=
0
;
i
<
10
;
i
++
)
values
[
i
]
=
sin
((
double
)
i
);
values
[
i
]
=
sin
((
double
)
i
);
force
.
addFunction
(
"f"
,
values
,
0.5
,
1.5
);
force
.
add
Tabulated
Function
(
"f"
,
new
Discrete1DFunction
(
values
)
);
// Serialize and then deserialize it.
// Serialize and then deserialize it.
...
@@ -125,16 +125,12 @@ void testSerialization() {
...
@@ -125,16 +125,12 @@ void testSerialization() {
ASSERT_EQUAL
(
a1
,
a2
);
ASSERT_EQUAL
(
a1
,
a2
);
ASSERT_EQUAL
(
b1
,
b2
);
ASSERT_EQUAL
(
b1
,
b2
);
}
}
ASSERT_EQUAL
(
force
.
getNumFunctions
(),
force2
.
getNumFunctions
());
ASSERT_EQUAL
(
force
.
getNumTabulatedFunctions
(),
force2
.
getNumTabulatedFunctions
());
for
(
int
i
=
0
;
i
<
force
.
getNumFunctions
();
i
++
)
{
for
(
int
i
=
0
;
i
<
force
.
getNumTabulatedFunctions
();
i
++
)
{
string
name1
,
name2
;
double
min1
,
min2
,
max1
,
max2
;
vector
<
double
>
val1
,
val2
;
vector
<
double
>
val1
,
val2
;
force
.
getFunctionParameters
(
i
,
name1
,
val1
,
min1
,
max1
);
dynamic_cast
<
Discrete1DFunction
&>
(
force
.
getTabulatedFunction
(
i
)).
getFunctionParameters
(
val1
);
force2
.
getFunctionParameters
(
i
,
name2
,
val2
,
min2
,
max2
);
dynamic_cast
<
Discrete1DFunction
&>
(
force2
.
getTabulatedFunction
(
i
)).
getFunctionParameters
(
val2
);
ASSERT_EQUAL
(
name1
,
name2
);
ASSERT_EQUAL
(
force
.
getTabulatedFunctionName
(
i
),
force2
.
getTabulatedFunctionName
(
i
));
ASSERT_EQUAL
(
min1
,
min2
);
ASSERT_EQUAL
(
max1
,
max2
);
ASSERT_EQUAL
(
val1
.
size
(),
val2
.
size
());
ASSERT_EQUAL
(
val1
.
size
(),
val2
.
size
());
for
(
int
j
=
0
;
j
<
(
int
)
val1
.
size
();
j
++
)
for
(
int
j
=
0
;
j
<
(
int
)
val1
.
size
();
j
++
)
ASSERT_EQUAL
(
val1
[
j
],
val2
[
j
]);
ASSERT_EQUAL
(
val1
[
j
],
val2
[
j
]);
...
...
serialization/tests/TestSerializeCustomNonbondedForce.cpp
View file @
75c9f3d5
...
@@ -98,14 +98,13 @@ void testSerialization() {
...
@@ -98,14 +98,13 @@ void testSerialization() {
ASSERT_EQUAL
(
a1
,
a2
);
ASSERT_EQUAL
(
a1
,
a2
);
ASSERT_EQUAL
(
b1
,
b2
);
ASSERT_EQUAL
(
b1
,
b2
);
}
}
ASSERT_EQUAL
(
force
.
getNumFunctions
(),
force2
.
getNumFunctions
());
ASSERT_EQUAL
(
force
.
getNumTabulatedFunctions
(),
force2
.
getNumTabulatedFunctions
());
for
(
int
i
=
0
;
i
<
force
.
getNumFunctions
();
i
++
)
{
for
(
int
i
=
0
;
i
<
force
.
getNumTabulatedFunctions
();
i
++
)
{
string
name1
,
name2
;
double
min1
,
min2
,
max1
,
max2
;
double
min1
,
min2
,
max1
,
max2
;
vector
<
double
>
val1
,
val2
;
vector
<
double
>
val1
,
val2
;
force
.
getFunctionParameters
(
i
,
name1
,
val1
,
min1
,
max1
);
dynamic_cast
<
Continuous1DFunction
&>
(
force
.
getTabulatedFunction
(
i
))
.
getFunctionParameters
(
val1
,
min1
,
max1
);
force2
.
getFunctionParameters
(
i
,
name2
,
val2
,
min2
,
max2
);
dynamic_cast
<
Continuous1DFunction
&>
(
force2
.
getTabulatedFunction
(
i
))
.
getFunctionParameters
(
val2
,
min2
,
max2
);
ASSERT_EQUAL
(
name1
,
name2
);
ASSERT_EQUAL
(
force
.
getTabulatedFunctionName
(
i
),
force2
.
getTabulatedFunctionName
(
i
)
);
ASSERT_EQUAL
(
min1
,
min2
);
ASSERT_EQUAL
(
min1
,
min2
);
ASSERT_EQUAL
(
max1
,
max2
);
ASSERT_EQUAL
(
max1
,
max2
);
ASSERT_EQUAL
(
val1
.
size
(),
val2
.
size
());
ASSERT_EQUAL
(
val1
.
size
(),
val2
.
size
());
...
...
serialization/tests/TestSerializeTabulatedFunctions.cpp
0 → 100644
View file @
75c9f3d5
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2014 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "openmm/TabulatedFunction.h"
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/serialization/XmlSerializer.h"
#include <iostream>
#include <sstream>
using
namespace
OpenMM
;
using
namespace
std
;
void
testContinuous1DFunction
()
{
// Create a function.
double
min
=
0.5
,
max
=
1.5
;
vector
<
double
>
values
(
60
);
for
(
int
i
=
0
;
i
<
(
int
)
values
.
size
();
i
++
)
values
[
i
]
=
sin
((
double
)
i
);
Continuous1DFunction
function
(
values
,
min
,
max
);
// Serialize and then deserialize it.
stringstream
buffer
;
XmlSerializer
::
serialize
<
Continuous1DFunction
>
(
&
function
,
"Function"
,
buffer
);
Continuous1DFunction
*
copy
=
XmlSerializer
::
deserialize
<
Continuous1DFunction
>
(
buffer
);
// Compare the two forces to see if they are identical.
double
min2
,
max2
;
vector
<
double
>
values2
;
copy
->
getFunctionParameters
(
values2
,
min2
,
max2
);
ASSERT_EQUAL
(
min
,
min2
);
ASSERT_EQUAL
(
max
,
max2
);
ASSERT_EQUAL
(
values
.
size
(),
values2
.
size
());
for
(
int
j
=
0
;
j
<
(
int
)
values
.
size
();
j
++
)
ASSERT_EQUAL
(
values
[
j
],
values2
[
j
]);
}
void
testContinuous2DFunction
()
{
// Create a function.
int
xsize
=
5
,
ysize
=
12
;
double
xmin
=
0.5
,
xmax
=
1.5
,
ymin
=
0.1
,
ymax
=
5.0
;
vector
<
double
>
values
(
xsize
*
ysize
);
for
(
int
i
=
0
;
i
<
(
int
)
values
.
size
();
i
++
)
values
[
i
]
=
sin
((
double
)
i
);
Continuous2DFunction
function
(
xsize
,
ysize
,
values
,
xmin
,
xmax
,
ymin
,
ymax
);
// Serialize and then deserialize it.
stringstream
buffer
;
XmlSerializer
::
serialize
<
Continuous2DFunction
>
(
&
function
,
"Function"
,
buffer
);
Continuous2DFunction
*
copy
=
XmlSerializer
::
deserialize
<
Continuous2DFunction
>
(
buffer
);
// Compare the two forces to see if they are identical.
int
xsize2
,
ysize2
;
double
xmin2
,
xmax2
,
ymin2
,
ymax2
;
vector
<
double
>
values2
;
copy
->
getFunctionParameters
(
xsize2
,
ysize2
,
values2
,
xmin2
,
xmax2
,
ymin2
,
ymax2
);
ASSERT_EQUAL
(
xsize
,
xsize2
);
ASSERT_EQUAL
(
ysize
,
ysize2
);
ASSERT_EQUAL
(
xmin
,
xmin2
);
ASSERT_EQUAL
(
xmax
,
xmax2
);
ASSERT_EQUAL
(
ymin
,
ymin2
);
ASSERT_EQUAL
(
ymax
,
ymax2
);
ASSERT_EQUAL
(
values
.
size
(),
values2
.
size
());
for
(
int
j
=
0
;
j
<
(
int
)
values
.
size
();
j
++
)
ASSERT_EQUAL
(
values
[
j
],
values2
[
j
]);
}
void
testContinuous3DFunction
()
{
// Create a function.
int
xsize
=
5
,
ysize
=
4
,
zsize
=
3
;
double
xmin
=
0.5
,
xmax
=
1.5
,
ymin
=
0.1
,
ymax
=
5.0
,
zmin
=
0.3
,
zmax
=
0.9
;
vector
<
double
>
values
(
xsize
*
ysize
*
zsize
);
for
(
int
i
=
0
;
i
<
(
int
)
values
.
size
();
i
++
)
values
[
i
]
=
sin
((
double
)
i
);
Continuous3DFunction
function
(
xsize
,
ysize
,
zsize
,
values
,
xmin
,
xmax
,
ymin
,
ymax
,
zmin
,
zmax
);
// Serialize and then deserialize it.
stringstream
buffer
;
XmlSerializer
::
serialize
<
Continuous3DFunction
>
(
&
function
,
"Function"
,
buffer
);
Continuous3DFunction
*
copy
=
XmlSerializer
::
deserialize
<
Continuous3DFunction
>
(
buffer
);
// Compare the two forces to see if they are identical.
int
xsize2
,
ysize2
,
zsize2
;
double
xmin2
,
xmax2
,
ymin2
,
ymax2
,
zmin2
,
zmax2
;
vector
<
double
>
values2
;
copy
->
getFunctionParameters
(
xsize2
,
ysize2
,
zsize2
,
values2
,
xmin2
,
xmax2
,
ymin2
,
ymax2
,
zmin2
,
zmax2
);
ASSERT_EQUAL
(
xsize
,
xsize2
);
ASSERT_EQUAL
(
ysize
,
ysize2
);
ASSERT_EQUAL
(
zsize
,
zsize2
);
ASSERT_EQUAL
(
xmin
,
xmin2
);
ASSERT_EQUAL
(
xmax
,
xmax2
);
ASSERT_EQUAL
(
ymin
,
ymin2
);
ASSERT_EQUAL
(
ymax
,
ymax2
);
ASSERT_EQUAL
(
zmin
,
zmin2
);
ASSERT_EQUAL
(
zmax
,
zmax2
);
ASSERT_EQUAL
(
values
.
size
(),
values2
.
size
());
for
(
int
j
=
0
;
j
<
(
int
)
values
.
size
();
j
++
)
ASSERT_EQUAL
(
values
[
j
],
values2
[
j
]);
}
void
testDiscrete1DFunction
()
{
// Create a function.
vector
<
double
>
values
(
60
);
for
(
int
i
=
0
;
i
<
(
int
)
values
.
size
();
i
++
)
values
[
i
]
=
sin
((
double
)
i
);
Discrete1DFunction
function
(
values
);
// Serialize and then deserialize it.
stringstream
buffer
;
XmlSerializer
::
serialize
<
Discrete1DFunction
>
(
&
function
,
"Function"
,
buffer
);
Discrete1DFunction
*
copy
=
XmlSerializer
::
deserialize
<
Discrete1DFunction
>
(
buffer
);
// Compare the two forces to see if they are identical.
vector
<
double
>
values2
;
copy
->
getFunctionParameters
(
values2
);
ASSERT_EQUAL
(
values
.
size
(),
values2
.
size
());
for
(
int
j
=
0
;
j
<
(
int
)
values
.
size
();
j
++
)
ASSERT_EQUAL
(
values
[
j
],
values2
[
j
]);
}
void
testDiscrete2DFunction
()
{
// Create a function.
int
xsize
=
5
,
ysize
=
12
;
vector
<
double
>
values
(
xsize
*
ysize
);
for
(
int
i
=
0
;
i
<
(
int
)
values
.
size
();
i
++
)
values
[
i
]
=
sin
((
double
)
i
);
Discrete2DFunction
function
(
xsize
,
ysize
,
values
);
// Serialize and then deserialize it.
stringstream
buffer
;
XmlSerializer
::
serialize
<
Discrete2DFunction
>
(
&
function
,
"Function"
,
buffer
);
Discrete2DFunction
*
copy
=
XmlSerializer
::
deserialize
<
Discrete2DFunction
>
(
buffer
);
// Compare the two forces to see if they are identical.
int
xsize2
,
ysize2
;
vector
<
double
>
values2
;
copy
->
getFunctionParameters
(
xsize2
,
ysize2
,
values2
);
ASSERT_EQUAL
(
xsize
,
xsize2
);
ASSERT_EQUAL
(
ysize
,
ysize2
);
ASSERT_EQUAL
(
values
.
size
(),
values2
.
size
());
for
(
int
j
=
0
;
j
<
(
int
)
values
.
size
();
j
++
)
ASSERT_EQUAL
(
values
[
j
],
values2
[
j
]);
}
void
testDiscrete3DFunction
()
{
// Create a function.
int
xsize
=
5
,
ysize
=
4
,
zsize
=
3
;
vector
<
double
>
values
(
xsize
*
ysize
*
zsize
);
for
(
int
i
=
0
;
i
<
(
int
)
values
.
size
();
i
++
)
values
[
i
]
=
sin
((
double
)
i
);
Discrete3DFunction
function
(
xsize
,
ysize
,
zsize
,
values
);
// Serialize and then deserialize it.
stringstream
buffer
;
XmlSerializer
::
serialize
<
Discrete3DFunction
>
(
&
function
,
"Function"
,
buffer
);
Discrete3DFunction
*
copy
=
XmlSerializer
::
deserialize
<
Discrete3DFunction
>
(
buffer
);
// Compare the two forces to see if they are identical.
int
xsize2
,
ysize2
,
zsize2
;
vector
<
double
>
values2
;
copy
->
getFunctionParameters
(
xsize2
,
ysize2
,
zsize2
,
values2
);
ASSERT_EQUAL
(
xsize
,
xsize2
);
ASSERT_EQUAL
(
ysize
,
ysize2
);
ASSERT_EQUAL
(
zsize
,
zsize2
);
ASSERT_EQUAL
(
values
.
size
(),
values2
.
size
());
for
(
int
j
=
0
;
j
<
(
int
)
values
.
size
();
j
++
)
ASSERT_EQUAL
(
values
[
j
],
values2
[
j
]);
}
int
main
()
{
try
{
testContinuous1DFunction
();
testContinuous2DFunction
();
testContinuous3DFunction
();
testDiscrete1DFunction
();
testDiscrete2DFunction
();
testDiscrete3DFunction
();
}
catch
(
const
exception
&
e
)
{
cout
<<
"exception: "
<<
e
.
what
()
<<
endl
;
return
1
;
}
cout
<<
"Done"
<<
endl
;
return
0
;
}
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