Commit 60c8ebf9 authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

Removed exit() in ValidateOpenMM::writeParameterFile

Changed format from %u to %zu for size_t entries
parent e1b9275e
...@@ -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 %zu\n", positions.size() );
writeVec3( filePtr, positions ); writeVec3( filePtr, positions );
(void) fprintf( filePtr, "Velocities %u\n", velocities.size() ); (void) fprintf( filePtr, "Velocities %zu\n", velocities.size() );
writeVec3( filePtr, velocities ); writeVec3( filePtr, velocities );
(void) fprintf( filePtr, "Forces %u\n", forces.size() ); (void) fprintf( filePtr, "Forces %zu\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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