Information¶

Perform configuration¶

class PerformConfig(gpu_list)¶

The constructor of perform configuration object.

Parameters:: gpu_list (PyObject*) – The gpu list.

Example:

global _options
parser = OptionParser()
parser.add_option('--gpu', dest='gpu',help='GPU on which to execute')
(_options, args) = parser.parse_args()

perform_config = gala.PerformConfig(_options.gpu)

All information¶

class AllInfo(reader, perf_conf)¶

The constructor of all information object.

Parameters:

reader (Reader) – The file parser
perf_conf (PerformConfig) – The perform configuration

setNDimensions(unsigned int nds)¶: set the number of dimensions

addParticleType(string ptype)¶: add a particle type to system

addBondType(string bondtype)¶: add a bond type to system

addAngleType(string angletype)¶: add a angle type to system

addBondTypeByPairs()¶: add bond types to system according to particle types

addAngleTypeByPairs()¶: add angle types to system according to particle types

Example:

filename = 'PE-1000.xml'
build_method = gala.XMLReader(filename)
perform_config = gala.PerformConfig(_options.gpu)
all_info = gala.AllInfo(build_method, perform_config)