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 = galamost.PerformConfig(_options.gpu)

All information

class AllInfo(reader, perf_conf)

The constructor of all information object.

Parameters:
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 = galamost.XmlReader(filename)
perform_config = galamost.PerformConfig(_options.gpu)
all_info = galamost.AllInfo(build_method,perform_config)