generation_config.sh

#!/bin/bash
# =============================================================================
# BOMLIP-CSP: Crystal Structure Generation Configuration
# =============================================================================
#
# [Molecular Parameters]
#   SMILES              SMILES string of the input molecule(s).
#                       Use '.' (dot) to separate multiple molecules for co-crystal.
#   GENERATE_CONFORMERS Number of conformers to generate during conformer search.
#                       Higher values explore more space but take longer.
#                       Set to 0 to skip generation and only load existing conformers.
#   USE_CONFORMERS      Number of conformers to use for crystal structure generation.
#                       Must be <= GENERATE_CONFORMERS. Set to 0 to skip generation.
#   MOLECULE_NUM_IN_CELL Number of molecules in the unit cell (Z').
#                       Comma-separated for co-crystal, space-separated for multiple packings.
#
# [Crystal Structure Parameters]
#   SPACE_GROUP_LIST    Space group numbers. Comma-separated within a packing,
#                       space-separated for multiple packings.
#   ADD_NAME            Prefix name for output CIF files.
#   NUM_GENERATION      Number of structures per (space group, conformer) combination.
#
# [Compute Parameters]
#   MAX_WORKERS         Maximum parallel workers for structure generation.
#
# [Run Mode]
#   MODE                Execution mode: all / conformer_only / structure_only
#
# [Path Parameters]
#   OUTPUT_DIR          Directory for intermediate conformers and output CIF files.
# =============================================================================

SMILES="C1CC2=COC=C12"
GENERATE_CONFORMERS=10
USE_CONFORMERS=4
MOLECULE_NUM_IN_CELL=1
SPACE_GROUP_LIST="14,61"
ADD_NAME="XULDUD"
NUM_GENERATION=100
MAX_WORKERS=16
MODE="all"
OUTPUT_DIR="csp_results"