Utilities API¶

Helper functions and utility classes.

System Information¶

check_dependencies()¶

Check PRISM dependencies.

import prism

deps = prism.check_dependencies()

for tool, available in deps.items():
    status = "✓" if available else "✗"
    print(f"{status} {tool}")

Returns: dict of dependency status

list_forcefields()¶

List available GROMACS force fields.

import prism

ffs = prism.list_forcefields()
for ff in ffs:
    print(ff)

get_version()¶

Get PRISM version.

import prism

version = prism.get_version()
print(f"PRISM version: {version}")

Configuration¶

ConfigurationManager¶

Manage configuration files.

from prism.utils.config import ConfigurationManager

config = ConfigurationManager("config.yaml")
config.validate()
config.show()

Environment¶

GromacsEnvironment¶

GROMACS environment handling.

from prism.utils.environment import GromacsEnvironment

env = GromacsEnvironment()
gmx_version = env.get_version()
gmx_path = env.get_gmx_command()

Examples¶

import prism

# Check setup
deps = prism.check_dependencies()
if not deps['gromacs']:
    print("ERROR: GROMACS not found")

# List force fields
ffs = prism.list_forcefields()
print(f"Available force fields: {len(ffs)}")

# Version info
print(f"PRISM version: {prism.get_version()}")