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
std::vector<Vec3> velocities = state.getVelocities();
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 );
(void) fprintf( filePtr, "Velocities %u\n", velocities.size() );
(void) fprintf( filePtr, "Velocities %zu\n", velocities.size() );
writeVec3( filePtr, velocities );
(void) fprintf( filePtr, "Forces %u\n", forces.size() );
(void) fprintf( filePtr, "Forces %zu\n", forces.size() );
writeVec3( filePtr, forces );
(void) fprintf( filePtr, "KineticEnergy %14.7e\n", state.getKineticEnergy() );
......@@ -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 {
......@@ -1045,8 +1047,10 @@ void ValidateOpenMM::writeParameterFile( const Context& context, const std::stri
}
if( !hit ){
(void) fprintf( stderr, " %2d force not recognized.\n", i );
exit(-1);
char buffer[1024];
(void) sprintf( buffer, " %2d force not recognized.\n", i );
(void) fprintf( stderr, "%s\n", buffer );
// throw OpenMMException( buffer );
}
}
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment