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tsoc
openmm
Commits
b9615e47
"...git@developer.sourcefind.cn:2222/OpenDAS/flashmla.git" did not exist on "c3cf875a2fa607ae0c3d62fb228f5643d9606ce6"
Commit
b9615e47
authored
Feb 28, 2011
by
Mark Friedrichs
Browse files
Removed fprintf references
parent
a4d0fec5
Changes
1
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1 changed file
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-0
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
...ence/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
+12
-0
No files found.
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
View file @
b9615e47
...
@@ -166,6 +166,7 @@ void AmoebaReferenceMultipoleForce::loadArrayFromVector( unsigned int particleI,
...
@@ -166,6 +166,7 @@ void AmoebaReferenceMultipoleForce::loadArrayFromVector( unsigned int particleI,
void
AmoebaReferenceMultipoleForce
::
logRealOpenMMVectors
(
const
std
::
string
&
header
,
const
VectorOfRealOpenMMVectors
&
printVector
,
void
AmoebaReferenceMultipoleForce
::
logRealOpenMMVectors
(
const
std
::
string
&
header
,
const
VectorOfRealOpenMMVectors
&
printVector
,
FILE
*
log
,
unsigned
int
itemsPerVector
,
int
maxPrint
)
const
{
FILE
*
log
,
unsigned
int
itemsPerVector
,
int
maxPrint
)
const
{
#ifdef AMOEBA_DEBUG
if
(
log
){
if
(
log
){
(
void
)
fprintf
(
log
,
"%s"
,
header
.
c_str
()
);
(
void
)
fprintf
(
log
,
"%s"
,
header
.
c_str
()
);
for
(
unsigned
int
ii
=
0
;
ii
<
printVector
[
0
].
size
()
/
itemsPerVector
;
ii
++
){
for
(
unsigned
int
ii
=
0
;
ii
<
printVector
[
0
].
size
()
/
itemsPerVector
;
ii
++
){
...
@@ -184,11 +185,13 @@ void AmoebaReferenceMultipoleForce::logRealOpenMMVectors( const std::string& hea
...
@@ -184,11 +185,13 @@ void AmoebaReferenceMultipoleForce::logRealOpenMMVectors( const std::string& hea
(
void
)
fprintf
(
log
,
"
\n
"
);
(
void
)
fprintf
(
log
,
"
\n
"
);
}
}
}
}
#endif
}
}
void
AmoebaReferenceMultipoleForce
::
logParticleData
(
const
std
::
string
&
header
,
const
std
::
vector
<
MultipoleParticleData
>&
particleData
,
void
AmoebaReferenceMultipoleForce
::
logParticleData
(
const
std
::
string
&
header
,
const
std
::
vector
<
MultipoleParticleData
>&
particleData
,
unsigned
int
printFlag
,
FILE
*
log
,
unsigned
int
maxPrint
)
const
{
unsigned
int
printFlag
,
FILE
*
log
,
unsigned
int
maxPrint
)
const
{
#ifdef AMOEBA_DEBUG
(
void
)
fprintf
(
log
,
"%s"
,
header
.
c_str
()
);
(
void
)
fprintf
(
log
,
"%s"
,
header
.
c_str
()
);
for
(
unsigned
int
ii
=
0
;
ii
<
particleData
.
size
();
ii
++
){
for
(
unsigned
int
ii
=
0
;
ii
<
particleData
.
size
();
ii
++
){
...
@@ -222,6 +225,7 @@ void AmoebaReferenceMultipoleForce::logParticleData( const std::string& header,
...
@@ -222,6 +225,7 @@ void AmoebaReferenceMultipoleForce::logParticleData( const std::string& header,
ii
=
particleData
.
size
()
-
maxPrint
;
ii
=
particleData
.
size
()
-
maxPrint
;
}
}
}
}
#endif
}
}
/*
/*
...
@@ -229,6 +233,7 @@ void AmoebaReferenceMultipoleForce::logParticleData( const std::string& header,
...
@@ -229,6 +233,7 @@ void AmoebaReferenceMultipoleForce::logParticleData( const std::string& header,
*/
*/
void
AmoebaReferenceMultipoleForce
::
showScaleMapForParticle
(
unsigned
int
particleI
,
FILE
*
log
)
const
{
void
AmoebaReferenceMultipoleForce
::
showScaleMapForParticle
(
unsigned
int
particleI
,
FILE
*
log
)
const
{
#ifdef AMOEBA_DEBUG
(
void
)
fprintf
(
log
,
"Scale map particle %5u maxIndex=%u
\n
"
,
particleI
,
_maxScaleIndex
[
particleI
]
);
(
void
)
fprintf
(
log
,
"Scale map particle %5u maxIndex=%u
\n
"
,
particleI
,
_maxScaleIndex
[
particleI
]
);
std
::
string
scaleNames
[
LAST_SCALE_TYPE_INDEX
]
=
{
"D"
,
"P"
,
"M"
};
std
::
string
scaleNames
[
LAST_SCALE_TYPE_INDEX
]
=
{
"D"
,
"P"
,
"M"
};
...
@@ -244,6 +249,7 @@ void AmoebaReferenceMultipoleForce::showScaleMapForParticle( unsigned int partic
...
@@ -244,6 +249,7 @@ void AmoebaReferenceMultipoleForce::showScaleMapForParticle( unsigned int partic
}
}
(
void
)
fprintf
(
log
,
"
\n
"
);
(
void
)
fprintf
(
log
,
"
\n
"
);
(
void
)
fflush
(
log
);
(
void
)
fflush
(
log
);
#endif
}
}
void
AmoebaReferenceMultipoleForce
::
setupScaleMaps
(
const
std
::
vector
<
std
::
vector
<
std
::
vector
<
int
>
>
>&
multipoleParticleCovalentInfo
){
void
AmoebaReferenceMultipoleForce
::
setupScaleMaps
(
const
std
::
vector
<
std
::
vector
<
std
::
vector
<
int
>
>
>&
multipoleParticleCovalentInfo
){
...
@@ -1932,6 +1938,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
...
@@ -1932,6 +1938,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
torques
[
ii
]
=
Vec3
(
zero
,
zero
,
zero
);
torques
[
ii
]
=
Vec3
(
zero
,
zero
,
zero
);
}
}
#ifdef AMOEBA_DEBUG
if
(
debug
){
if
(
debug
){
if
(
log
){
if
(
log
){
(
void
)
fprintf
(
log
,
"
\n
%s Zeroing forces
\n
"
,
methodName
.
c_str
()
);
(
void
)
fprintf
(
log
,
"
\n
%s Zeroing forces
\n
"
,
methodName
.
c_str
()
);
...
@@ -1942,6 +1949,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
...
@@ -1942,6 +1949,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
forces
[
ii
][
2
]
=
zero
;
forces
[
ii
][
2
]
=
zero
;
}
}
}
}
#endif
RealOpenMM
energy
=
zero
;
RealOpenMM
energy
=
zero
;
RealOpenMM
scaleFactors
[
LAST_SCALE_TYPE_INDEX
];
RealOpenMM
scaleFactors
[
LAST_SCALE_TYPE_INDEX
];
...
@@ -1970,6 +1978,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
...
@@ -1970,6 +1978,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
// diagnostics
// diagnostics
#ifdef AMOEBA_DEBUG
if
(
debug
&&
log
){
if
(
debug
&&
log
){
RealOpenMM
conversion
=
1.0
/
4.184
;
RealOpenMM
conversion
=
1.0
/
4.184
;
RealOpenMM
torqueConversion
=
conversion
;
RealOpenMM
torqueConversion
=
conversion
;
...
@@ -1985,6 +1994,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
...
@@ -1985,6 +1994,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
}
}
}
}
}
}
#endif
// map torques to forces
// map torques to forces
...
@@ -1997,6 +2007,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
...
@@ -1997,6 +2007,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
// diagnostics
// diagnostics
#ifdef AMOEBA_DEBUG
if
(
debug
&&
log
){
if
(
debug
&&
log
){
RealOpenMM
conversion
=
1.0
/
4.184
;
RealOpenMM
conversion
=
1.0
/
4.184
;
RealOpenMM
torqueConversion
=
conversion
;
RealOpenMM
torqueConversion
=
conversion
;
...
@@ -2011,6 +2022,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
...
@@ -2011,6 +2022,7 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateNoCutoffElectrostatic( std::v
}
}
}
}
}
}
#endif
return
energy
;
return
energy
;
}
}
...
...
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