Python Stereochem_analysis 예제들

예제 #1

LOWER_LIM_RDC = 0.0
UPPER_LIM_RDC = 1.0

# Set up and code execution.
analysis = Stereochem_analysis(stage=1,
                               results_dir=ds.tmpdir,
                               num_ens=NUM_ENS,
                               num_models=NUM_MODELS,
                               configs=CONFIGS,
                               snapshot_dir=SNAPSHOT_DIR,
                               snapshot_min=SNAPSHOT_MIN,
                               snapshot_max=SNAPSHOT_MAX,
                               pseudo=PSEUDO,
                               noe_file=NOE_FILE,
                               noe_norm=NOE_NORM,
                               rdc_name=RDC_NAME,
                               rdc_file=RDC_FILE,
                               rdc_spin_id1_col=RDC_SPIN_ID1_COL,
                               rdc_spin_id2_col=RDC_SPIN_ID2_COL,
                               rdc_data_col=RDC_DATA_COL,
                               rdc_error_col=RDC_ERROR_COL,
                               bond_length_file=BOND_LENGTH_FILE,
                               log=LOG,
                               bucket_num=BUCKET_NUM,
                               lower_lim_noe=LOWER_LIM_NOE,
                               upper_lim_noe=UPPER_LIM_NOE,
                               lower_lim_rdc=LOWER_LIM_RDC,
                               upper_lim_rdc=UPPER_LIM_RDC)

# Execute all stages.
for i in range(1, 6):
    # Set the stage.

예제 #2

파일: stereochem_analysis.py 프로젝트: pombredanne/relax

UPPER_LIM_RDC = 1.0

# Set up and code execution.
analysis = Stereochem_analysis(
    stage=1,
    results_dir=ds.tmpdir,
    num_ens=NUM_ENS,
    num_models=NUM_MODELS,
    configs=CONFIGS,
    snapshot_dir=SNAPSHOT_DIR,
    snapshot_min=SNAPSHOT_MIN,
    snapshot_max=SNAPSHOT_MAX,
    pseudo=PSEUDO,
    noe_file=NOE_FILE,
    noe_norm=NOE_NORM,
    rdc_name=RDC_NAME,
    rdc_file=RDC_FILE,
    rdc_spin_id1_col=RDC_SPIN_ID1_COL,
    rdc_spin_id2_col=RDC_SPIN_ID2_COL,
    rdc_data_col=RDC_DATA_COL,
    rdc_error_col=RDC_ERROR_COL,
    bond_length_file=BOND_LENGTH_FILE,
    log=LOG,
    bucket_num=BUCKET_NUM,
    lower_lim_noe=LOWER_LIM_NOE,
    upper_lim_noe=UPPER_LIM_NOE,
    lower_lim_rdc=LOWER_LIM_RDC,
    upper_lim_rdc=UPPER_LIM_RDC
)

# Execute all stages.
for i in range(1, 6):

예제 #3

파일: stereochem_analysis.py 프로젝트: belisario21/relax_trunk

UPPER_LIM_RDC = 1.0


# Set up and code execution.
analysis = Stereochem_analysis(
    stage=STAGE,
    num_ens=NUM_ENS,
    num_models=NUM_MODELS,
    configs=CONFIGS,
    snapshot_dir=SNAPSHOT_DIR,
    snapshot_min=SNAPSHOT_MIN,
    snapshot_max=SNAPSHOT_MAX,
    pseudo=PSEUDO,
    noe_file=NOE_FILE,
    noe_norm=NOE_NORM,
    rdc_name=RDC_NAME,
    rdc_file=RDC_FILE,
    rdc_spin_id1_col=RDC_SPIN_ID1_COL,
    rdc_spin_id2_col=RDC_SPIN_ID2_COL,
    rdc_data_col=RDC_DATA_COL,
    rdc_error_col=RDC_ERROR_COL,
    bond_length=BOND_LENGTH,
    log=LOG,
    bucket_num=BUCKET_NUM,
    lower_lim_noe=LOWER_LIM_NOE,
    upper_lim_noe=UPPER_LIM_NOE,
    lower_lim_rdc=LOWER_LIM_RDC,
    upper_lim_rdc=UPPER_LIM_RDC
)
analysis.run()