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tsoc
openmm
Commits
60c8ebf9
Commit
60c8ebf9
authored
Dec 02, 2009
by
Mark Friedrichs
Browse files
Removed exit() in ValidateOpenMM::writeParameterFile
Changed format from %u to %zu for size_t entries
parent
e1b9275e
Changes
1
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1 changed file
with
10 additions
and
6 deletions
+10
-6
libraries/validate/src/ValidateOpenMM.cpp
libraries/validate/src/ValidateOpenMM.cpp
+10
-6
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libraries/validate/src/ValidateOpenMM.cpp
View file @
60c8ebf9
...
@@ -688,13 +688,13 @@ void ValidateOpenMM::writeContext( FILE* filePtr, const Context& context ) const
...
@@ -688,13 +688,13 @@ void ValidateOpenMM::writeContext( FILE* filePtr, const Context& context ) const
std
::
vector
<
Vec3
>
velocities
=
state
.
getVelocities
();
std
::
vector
<
Vec3
>
velocities
=
state
.
getVelocities
();
std
::
vector
<
Vec3
>
forces
=
state
.
getForces
();
std
::
vector
<
Vec3
>
forces
=
state
.
getForces
();
(
void
)
fprintf
(
filePtr
,
"Positions %u
\n
"
,
positions
.
size
()
);
(
void
)
fprintf
(
filePtr
,
"Positions %
z
u
\n
"
,
positions
.
size
()
);
writeVec3
(
filePtr
,
positions
);
writeVec3
(
filePtr
,
positions
);
(
void
)
fprintf
(
filePtr
,
"Velocities %u
\n
"
,
velocities
.
size
()
);
(
void
)
fprintf
(
filePtr
,
"Velocities %
z
u
\n
"
,
velocities
.
size
()
);
writeVec3
(
filePtr
,
velocities
);
writeVec3
(
filePtr
,
velocities
);
(
void
)
fprintf
(
filePtr
,
"Forces %u
\n
"
,
forces
.
size
()
);
(
void
)
fprintf
(
filePtr
,
"Forces %
z
u
\n
"
,
forces
.
size
()
);
writeVec3
(
filePtr
,
forces
);
writeVec3
(
filePtr
,
forces
);
(
void
)
fprintf
(
filePtr
,
"KineticEnergy %14.7e
\n
"
,
state
.
getKineticEnergy
()
);
(
void
)
fprintf
(
filePtr
,
"KineticEnergy %14.7e
\n
"
,
state
.
getKineticEnergy
()
);
...
@@ -888,7 +888,9 @@ void ValidateOpenMM::writeIntegrator( FILE* filePtr, const Integrator& integrato
...
@@ -888,7 +888,9 @@ void ValidateOpenMM::writeIntegrator( FILE* filePtr, const Integrator& integrato
}
}
/**
/**
* Write parameter file
* Write parameter file: Custom forces not implemented
* Mesage is sent to stderr if a force is not recognized
*
*/
*/
void
ValidateOpenMM
::
writeParameterFile
(
const
Context
&
context
,
const
std
::
string
&
parameterFileName
)
const
{
void
ValidateOpenMM
::
writeParameterFile
(
const
Context
&
context
,
const
std
::
string
&
parameterFileName
)
const
{
...
@@ -1045,8 +1047,10 @@ void ValidateOpenMM::writeParameterFile( const Context& context, const std::stri
...
@@ -1045,8 +1047,10 @@ void ValidateOpenMM::writeParameterFile( const Context& context, const std::stri
}
}
if
(
!
hit
){
if
(
!
hit
){
(
void
)
fprintf
(
stderr
,
" %2d force not recognized.
\n
"
,
i
);
char
buffer
[
1024
];
exit
(
-
1
);
(
void
)
sprintf
(
buffer
,
" %2d force not recognized.
\n
"
,
i
);
(
void
)
fprintf
(
stderr
,
"%s
\n
"
,
buffer
);
// throw OpenMMException( buffer );
}
}
}
}
...
...
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