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tsoc
openmm
Commits
48acdae0
Commit
48acdae0
authored
Dec 18, 2009
by
Peter Eastman
Browse files
Fixed compilation warnings on Windows
parent
c5c8abd2
Changes
3
Show whitespace changes
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Showing
3 changed files
with
19 additions
and
19 deletions
+19
-19
platforms/reference/src/SimTKReference/ReferenceBondIxn.cpp
platforms/reference/src/SimTKReference/ReferenceBondIxn.cpp
+1
-1
platforms/reference/src/gbsa/ImplicitSolventParameters.cpp
platforms/reference/src/gbsa/ImplicitSolventParameters.cpp
+1
-1
plugins/normalModeLangevin/platforms/reference/src/ReferenceNMLDynamics.cpp
...Langevin/platforms/reference/src/ReferenceNMLDynamics.cpp
+17
-17
No files found.
platforms/reference/src/SimTKReference/ReferenceBondIxn.cpp
View file @
48acdae0
...
@@ -247,7 +247,7 @@ RealOpenMM ReferenceBondIxn::getAngleBetweenTwoVectors( RealOpenMM* vector1, Rea
...
@@ -247,7 +247,7 @@ RealOpenMM ReferenceBondIxn::getAngleBetweenTwoVectors( RealOpenMM* vector1, Rea
RealOpenMM
scale
=
DOT3
(
vector1
,
vector1
)
*
DOT3
(
vector2
,
vector2
);
RealOpenMM
scale
=
DOT3
(
vector1
,
vector1
)
*
DOT3
(
vector2
,
vector2
);
angle
=
ASIN
(
SQRT
(
DOT3
(
cross
,
cross
)
/
scale
));
angle
=
ASIN
(
SQRT
(
DOT3
(
cross
,
cross
)
/
scale
));
if
(
dotProduct
<
zero
)
if
(
dotProduct
<
zero
)
angle
=
M_PI
-
angle
;
angle
=
(
RealOpenMM
)
(
M_PI
-
angle
)
;
}
else
{
}
else
{
angle
=
ACOS
(
dotProduct
);
angle
=
ACOS
(
dotProduct
);
}
}
...
...
platforms/reference/src/gbsa/ImplicitSolventParameters.cpp
View file @
48acdae0
...
@@ -637,7 +637,7 @@ void ImplicitSolventParameters::_initializeImplicitSolventConstants( void ){
...
@@ -637,7 +637,7 @@ void ImplicitSolventParameters::_initializeImplicitSolventConstants( void ){
_solventDielectric
=
(
RealOpenMM
)
78.3
;
_solventDielectric
=
(
RealOpenMM
)
78.3
;
_kcalA_To_kJNm
=
(
RealOpenMM
)
0.4184
;
_kcalA_To_kJNm
=
(
RealOpenMM
)
0.4184
;
_probeRadius
=
(
RealOpenMM
)
0.14
;
_probeRadius
=
(
RealOpenMM
)
0.14
;
_electricConstant
=
(
RealOpenMM
)
-
0.5
*
ONE_4PI_EPS0
;
_electricConstant
=
(
RealOpenMM
)
(
-
0.5
*
ONE_4PI_EPS0
)
;
//_pi4Asolv = (RealOpenMM) PI_M*4.0*0.0049*1000.0;
//_pi4Asolv = (RealOpenMM) PI_M*4.0*0.0049*1000.0;
//_pi4Asolv = (RealOpenMM) PI_M*19.6;
//_pi4Asolv = (RealOpenMM) PI_M*19.6;
...
...
plugins/normalModeLangevin/platforms/reference/src/ReferenceNMLDynamics.cpp
View file @
48acdae0
...
@@ -126,7 +126,7 @@ int ReferenceNMLDynamics::_setFixedParameters( void ){
...
@@ -126,7 +126,7 @@ int ReferenceNMLDynamics::_setFixedParameters( void ){
//dt, myGamma, fdt, vdt, ndt, sqrtFCoverM from Langevin Leapfrog
//dt, myGamma, fdt, vdt, ndt, sqrtFCoverM from Langevin Leapfrog
_fixedParameters
[
DT
]
=
getTimeStep
();
_fixedParameters
[
DT
]
=
(
RealOpenMM
)
getTimeStep
();
_fixedParameters
[
GAMMA
]
=
(
_tau
==
zero
?
eighty
:
one
/
_tau
);
_fixedParameters
[
GAMMA
]
=
(
_tau
==
zero
?
eighty
:
one
/
_tau
);
_fixedParameters
[
FDT
]
=
(
one
-
EXP
(
-
half
*
_fixedParameters
[
GAMMA
]
*
_fixedParameters
[
DT
]
)
)
/
_fixedParameters
[
GAMMA
];
_fixedParameters
[
FDT
]
=
(
one
-
EXP
(
-
half
*
_fixedParameters
[
GAMMA
]
*
_fixedParameters
[
DT
]
)
)
/
_fixedParameters
[
GAMMA
];
_fixedParameters
[
VDT
]
=
EXP
(
-
half
*
_fixedParameters
[
GAMMA
]
*
_fixedParameters
[
DT
]);
_fixedParameters
[
VDT
]
=
EXP
(
-
half
*
_fixedParameters
[
GAMMA
]
*
_fixedParameters
[
DT
]);
...
@@ -237,12 +237,12 @@ void ReferenceNMLDynamics::halfKick( int numberOfAtoms, RealOpenMM** atomCoordin
...
@@ -237,12 +237,12 @@ void ReferenceNMLDynamics::halfKick( int numberOfAtoms, RealOpenMM** atomCoordin
RealOpenMM
*
inverseMasses
,
RealOpenMM
**
xVector
){
RealOpenMM
*
inverseMasses
,
RealOpenMM
**
xVector
){
//dt, myGamma, fdt, vdt, ndt, sqrtFCoverM from Langevin Leapfrog
//dt, myGamma, fdt, vdt, ndt, sqrtFCoverM from Langevin Leapfrog
static
const
RealOpenMM
dt
=
getTimeStep
();
// in ps
static
const
RealOpenMM
dt
=
(
RealOpenMM
)
getTimeStep
();
// in ps
static
const
RealOpenMM
myGamma
=
(
_tau
==
0.0
?
80.0
:
1.0
/
_tau
);
static
const
RealOpenMM
myGamma
=
(
RealOpenMM
)
(
_tau
==
0.0
?
80.0
:
1.0
/
_tau
);
static
const
RealOpenMM
fdt
=
(
1.0
-
EXP
(
-
0.5
*
myGamma
*
dt
)
)
/
myGamma
;
static
const
RealOpenMM
fdt
=
(
RealOpenMM
)
((
1.0
-
EXP
(
-
0.5
*
myGamma
*
dt
)
)
/
myGamma
)
;
static
const
RealOpenMM
vdt
=
EXP
(
-
0.5
*
myGamma
*
dt
);
static
const
RealOpenMM
vdt
=
(
RealOpenMM
)
EXP
(
-
0.5
*
myGamma
*
dt
);
static
const
RealOpenMM
ndt
=
SQRT
(
(
1.0
-
EXP
(
-
myGamma
*
dt
)
)
/
(
2.0
*
myGamma
)
);
static
const
RealOpenMM
ndt
=
(
RealOpenMM
)
SQRT
(
(
1.0
-
EXP
(
-
myGamma
*
dt
)
)
/
(
2.0
*
myGamma
)
);
static
const
RealOpenMM
sqrtFCoverM
=
SQRT
(
2.0
*
(
RealOpenMM
)
BOLTZ
*
getTemperature
()
*
myGamma
);
static
const
RealOpenMM
sqrtFCoverM
=
(
RealOpenMM
)
SQRT
(
2.0
*
(
RealOpenMM
)
BOLTZ
*
getTemperature
()
*
myGamma
);
//project forces into sub space. TODO put this somewhere callable from NMLIntegrator, else projecting twice.
//project forces into sub space. TODO put this somewhere callable from NMLIntegrator, else projecting twice.
subspaceProjection
(
forces
,
forces
,
numberOfAtoms
,
masses
,
inverseMasses
,
0
);
subspaceProjection
(
forces
,
forces
,
numberOfAtoms
,
masses
,
inverseMasses
,
0
);
...
@@ -285,7 +285,7 @@ void ReferenceNMLDynamics::drift( int numberOfAtoms, RealOpenMM** atomCoordinate
...
@@ -285,7 +285,7 @@ void ReferenceNMLDynamics::drift( int numberOfAtoms, RealOpenMM** atomCoordinate
RealOpenMM
**
forces
,
RealOpenMM
*
masses
,
RealOpenMM
*
inverseMasses
,
RealOpenMM
**
forces
,
RealOpenMM
*
masses
,
RealOpenMM
*
inverseMasses
,
RealOpenMM
**
xPrime
){
RealOpenMM
**
xPrime
){
static
const
RealOpenMM
deltaT
=
getTimeStep
();
static
const
RealOpenMM
deltaT
=
(
RealOpenMM
)
getTimeStep
();
for
(
int
i
=
0
;
i
<
numberOfAtoms
;
i
++
){
for
(
int
i
=
0
;
i
<
numberOfAtoms
;
i
++
){
for
(
int
j
=
0
;
j
<
3
;
j
++
)
{
for
(
int
j
=
0
;
j
<
3
;
j
++
)
{
...
@@ -442,7 +442,7 @@ int ReferenceNMLDynamics::update( int numberOfAtoms, RealOpenMM** atomCoordinate
...
@@ -442,7 +442,7 @@ int ReferenceNMLDynamics::update( int numberOfAtoms, RealOpenMM** atomCoordinate
subspaceProjection
(
forces
,
xPrime
,
numberOfAtoms
,
masses
,
inverseMasses
,
2
);
subspaceProjection
(
forces
,
xPrime
,
numberOfAtoms
,
masses
,
inverseMasses
,
2
);
//find slope of PE with /lambda here
//find slope of PE with /lambda here
RealOpenMM
lambda
=
1.0
/
_maxEig
;
RealOpenMM
lambda
=
(
RealOpenMM
)
(
1.0
/
_maxEig
)
;
RealOpenMM
oldLambda
=
lambda
;
RealOpenMM
oldLambda
=
lambda
;
std
::
stringstream
message
;
std
::
stringstream
message
;
message
<<
"Lambda "
<<
lambda
<<
" oldLambda "
<<
oldLambda
<<
"
\n
"
;
message
<<
"Lambda "
<<
lambda
<<
" oldLambda "
<<
oldLambda
<<
"
\n
"
;
...
@@ -468,11 +468,11 @@ int ReferenceNMLDynamics::update( int numberOfAtoms, RealOpenMM** atomCoordinate
...
@@ -468,11 +468,11 @@ int ReferenceNMLDynamics::update( int numberOfAtoms, RealOpenMM** atomCoordinate
if
(
a
!=
0.0
){
if
(
a
!=
0.0
){
lambda
=
-
b
/
(
2
*
a
);
lambda
=
-
b
/
(
2
*
a
);
}
else
{
}
else
{
lambda
=
oldLambda
/
2.0
;
lambda
=
(
RealOpenMM
)
(
oldLambda
/
2.0
)
;
}
}
//test if lambda negative, if so just use smaller lambda
//test if lambda negative, if so just use smaller lambda
if
(
lambda
<=
0.0
)
lambda
=
oldLambda
/
2.0
;
if
(
lambda
<=
0.0
)
lambda
=
(
RealOpenMM
)
(
oldLambda
/
2.0
)
;
//std::stringstream message;
//std::stringstream message;
//message << "Lambda "<< lambda << " oldLambda " << oldLambda << " slope " << lambdaSlp << " lastSlope " << lastSlope<<"\n";
//message << "Lambda "<< lambda << " oldLambda " << oldLambda << " slope " << lambdaSlp << " lastSlope " << lastSlope<<"\n";
...
@@ -497,7 +497,7 @@ int ReferenceNMLDynamics::update( int numberOfAtoms, RealOpenMM** atomCoordinate
...
@@ -497,7 +497,7 @@ int ReferenceNMLDynamics::update( int numberOfAtoms, RealOpenMM** atomCoordinate
message
<<
"Array "
<<
forces
[
0
][
0
]
<<
" "
<<
forces
[
0
][
1
]
<<
" "
<<
forces
[
0
][
2
]
<<
" "
<<
xPrime
[
1
][
0
]
<<
" "
<<
xPrime
[
1
][
1
]
<<
" "
<<
xPrime
[
1
][
2
]
<<
" "
<<
"
\n
"
;
message
<<
"Array "
<<
forces
[
0
][
0
]
<<
" "
<<
forces
[
0
][
1
]
<<
" "
<<
forces
[
0
][
2
]
<<
" "
<<
xPrime
[
1
][
0
]
<<
" "
<<
xPrime
[
1
][
1
]
<<
" "
<<
xPrime
[
1
][
2
]
<<
" "
<<
"
\n
"
;
RealOpenMM
*
mydata
=
&
forces
[
0
][
0
];
RealOpenMM
*
mydata
=
&
forces
[
0
][
0
];
message
<<
"Lin Array "
<<
mydata
[
0
]
<<
" "
<<
mydata
[
1
]
<<
" "
<<
mydata
[
2
]
<<
" "
<<
mydata
[
3
]
<<
" "
<<
mydata
[
4
]
<<
" "
<<
mydata
[
5
]
<<
" "
<<
"
\n
"
;
message
<<
"Lin Array "
<<
mydata
[
0
]
<<
" "
<<
mydata
[
1
]
<<
" "
<<
mydata
[
2
]
<<
" "
<<
mydata
[
3
]
<<
" "
<<
mydata
[
4
]
<<
" "
<<
mydata
[
5
]
<<
" "
<<
"
\n
"
;
forces
[
0
][
0
]
=
1.0
;
forces
[
0
][
1
]
=
1.1
;
xPrime
[
1
][
0
]
=
2.0
;
forces
[
0
][
0
]
=
1.0
f
;
forces
[
0
][
1
]
=
1.1
f
;
xPrime
[
1
][
0
]
=
2.0
f
;
message
<<
"Lin Array "
<<
mydata
[
0
]
<<
" "
<<
mydata
[
1
]
<<
" "
<<
mydata
[
2
]
<<
" "
<<
mydata
[
3
]
<<
" "
<<
mydata
[
4
]
<<
" "
<<
mydata
[
5
]
<<
" "
<<
"
\n
"
;
message
<<
"Lin Array "
<<
mydata
[
0
]
<<
" "
<<
mydata
[
1
]
<<
" "
<<
mydata
[
2
]
<<
" "
<<
mydata
[
3
]
<<
" "
<<
mydata
[
4
]
<<
" "
<<
mydata
[
5
]
<<
" "
<<
"
\n
"
;
SimTKOpenMMLog
::
printMessage
(
message
);
SimTKOpenMMLog
::
printMessage
(
message
);
...
@@ -823,11 +823,11 @@ void ReferenceNMLDynamics::subspaceProjection( RealOpenMM** arrayParam,
...
@@ -823,11 +823,11 @@ void ReferenceNMLDynamics::subspaceProjection( RealOpenMM** arrayParam,
//const int _3N = numberOfAtoms * 3; //eigenvector vector/array length
//const int _3N = numberOfAtoms * 3; //eigenvector vector/array length
for
(
int
i
=
0
;
i
<
_numProjectionVectors
;
i
++
){
//over all eigenvectors
for
(
int
i
=
0
;
i
<
(
int
)
_numProjectionVectors
;
i
++
){
//over all eigenvectors
tmpC
[
i
]
=
0.0
;
//clear
tmpC
[
i
]
=
0.0
;
//clear
for
(
int
j
=
0
;
j
<
_3N
;
j
++
){
//over each element in the vector
for
(
int
j
=
0
;
j
<
(
int
)
_3N
;
j
++
){
//over each element in the vector
//tmpC[i] += _projectionVectors[j * _3N + i] * outArray[j];
//tmpC[i] += _projectionVectors[j * _3N + i] * outArray[j];
tmpC
[
i
]
+=
_projectionVectors
[
j
+
i
*
_3N
]
*
outArray
[
j
];
tmpC
[
i
]
+=
_projectionVectors
[
j
+
i
*
_3N
]
*
outArray
[
j
];
}
}
...
@@ -841,19 +841,19 @@ void ReferenceNMLDynamics::subspaceProjection( RealOpenMM** arrayParam,
...
@@ -841,19 +841,19 @@ void ReferenceNMLDynamics::subspaceProjection( RealOpenMM** arrayParam,
const
bool
pMode
=
!
(
projectionMode
&
0x02
);
const
bool
pMode
=
!
(
projectionMode
&
0x02
);
//find product
//find product
for
(
int
i
=
0
;
i
<
_3N
;
i
++
){
//over each element in the vector
for
(
int
i
=
0
;
i
<
(
int
)
_3N
;
i
++
){
//over each element in the vector
//if sub-space do Q*c
//if sub-space do Q*c
//else do a'-Q(Q^T a') = (I-QQ^T)a'
//else do a'-Q(Q^T a') = (I-QQ^T)a'
if
(
pMode
){
if
(
pMode
){
outArray
[
i
]
=
0.0
;
//if not complement
outArray
[
i
]
=
0.0
;
//if not complement
for
(
int
j
=
0
;
j
<
_numProjectionVectors
;
j
++
){
//over all eigenvectors
for
(
int
j
=
0
;
j
<
(
int
)
_numProjectionVectors
;
j
++
){
//over all eigenvectors
//outArray[i] += _projectionVectors[i * _3N + j] * tmpC[j];
//outArray[i] += _projectionVectors[i * _3N + j] * tmpC[j];
outArray
[
i
]
+=
_projectionVectors
[
i
+
j
*
_3N
]
*
tmpC
[
j
];
outArray
[
i
]
+=
_projectionVectors
[
i
+
j
*
_3N
]
*
tmpC
[
j
];
}
}
}
else
{
}
else
{
for
(
int
j
=
0
;
j
<
_numProjectionVectors
;
j
++
){
//over all eigenvectors
for
(
int
j
=
0
;
j
<
(
int
)
_numProjectionVectors
;
j
++
){
//over all eigenvectors
//outArray[i] -= _projectionVectors[i * _3N + j] * tmpC[j];
//outArray[i] -= _projectionVectors[i * _3N + j] * tmpC[j];
outArray
[
i
]
-=
_projectionVectors
[
i
+
j
*
_3N
]
*
tmpC
[
j
];
outArray
[
i
]
-=
_projectionVectors
[
i
+
j
*
_3N
]
*
tmpC
[
j
];
}
}
...
...
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