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Merge pull request #28 from lanl/sammy_param_paramag
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Add support for 12th card set, Paramagnetic
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@KedoKudo
KedoKudo authored Jan 30, 2025
2 parents 4deb0cd + 2c4c38e commit 35e6a3f
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256 changes: 256 additions & 0 deletions src/pleiades/sammy/parameters/paramagnetic.py
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#!/usr/bin/env python
"""Parsers and containers for SAMMY's Card Set 12 paramagnetic cross section parameters.
This module implements parsers and containers for Card Set 12 paramagnetic parameters
which can appear in either the PARameter or INPut file.
Format specification from Table VI B.2:
Card Set 12 contains paramagnetic cross section parameters with distinct format:
- Header line with "PARAMagnetic cross section parameters follow"
- Main parameter line with nuclide type and A,B,P values
- Additional line with isotope and C parameter values
- Blank terminator line
The main parameter line has nuclide-specific parameters (TM, ER, or HO)
with corresponding A,B,P values and flags. The isotope line contains
additional C parameter values.
"""

from enum import Enum
from typing import List, Optional

from pydantic import BaseModel, Field

from pleiades.sammy.parameters.helper import VaryFlag, format_float, format_vary, safe_parse

# Format definitions - column positions for each line type
FORMAT_SPECS = {
"PARAMAG_HEADER": {
"identifier": slice(0, 80), # Full line for header matching
},
"PARAMAG_MAIN": {
"nuclide": slice(0, 5), # TM/ER/HO type (2 chars + 3 spaces)
"flag_a": slice(6, 7), # Flag for A parameter
"flag_b": slice(8, 9), # Flag for B parameter
"flag_p": slice(9, 10), # Flag for P parameter
"a_value": slice(10, 20), # A value
"a_unc": slice(20, 30), # A uncertainty
"b_value": slice(30, 40), # B value
"b_unc": slice(40, 50), # B uncertainty
"p_value": slice(50, 60), # P value
"p_unc": slice(60, 70), # P uncertainty
},
"PARAMAG_ISO": {
"iso": slice(6, 7), # Isotope number
"flag_c": slice(8, 9), # Flag for C parameter
"c_value": slice(10, 20), # C value
"c_unc": slice(20, 30), # C uncertainty
},
}


class NuclideType(str, Enum):
"""Valid nuclide types for paramagnetic parameters."""

TM = "TM" # Thulium
ER = "ER" # Erbium
HO = "HO" # Holmium


class ParamagneticParameters(BaseModel):
"""Container for Card Set 12 paramagnetic parameters.
Format specification from Table VI B.2:
Card Set 12 requires multiple lines:
1. Header line with "PARAMagnetic cross section parameters follow"
2. Main parameter line with format:
Cols Format Variable Description
1-5 A Nuclide "TM ", "ER ", "HO " (2 letters + 3 spaces)
7 I IFA Flag to vary A (0=fixed, 1=vary, 3=PUP)
9 I IFB Flag to vary B
10 I IFP Flag to vary P
11-20 F A A parameter value
21-30 F dA Uncertainty on A
31-40 F B B parameter value
41-50 F dB Uncertainty on B
51-60 F P P parameter value
61-70 F dP Uncertainty on P
3. Additional parameter line:
7 I ISO Isotope number
9 I IFC Flag to vary C
11-20 F C C parameter value
21-30 F dC Uncertainty on C
4. Blank terminator line
Attributes:
nuclide_type: Type of nuclide (TM, ER, or HO)
a_value: A parameter value
a_uncertainty: Uncertainty on A parameter
b_value: B parameter value
b_uncertainty: Uncertainty on B parameter
p_value: P parameter value
p_uncertainty: Uncertainty on P parameter
isotope_number: Isotope number (must be positive)
c_value: C parameter value
c_uncertainty: Uncertainty on C parameter
a_flag: Flag for varying A parameter
b_flag: Flag for varying B parameter
p_flag: Flag for varying P parameter
c_flag: Flag for varying C parameter
"""

nuclide_type: NuclideType = Field(..., description="Type of nuclide")
a_value: float = Field(..., description="A parameter value")
a_uncertainty: Optional[float] = Field(None, description="Uncertainty on A")
b_value: float = Field(..., description="B parameter value")
b_uncertainty: Optional[float] = Field(None, description="Uncertainty on B")
p_value: float = Field(..., description="P parameter value")
p_uncertainty: Optional[float] = Field(None, description="Uncertainty on P")
isotope_number: int = Field(..., gt=0, description="Isotope number")
c_value: float = Field(..., description="C parameter value")
c_uncertainty: Optional[float] = Field(None, description="Uncertainty on C")
a_flag: VaryFlag = Field(default=VaryFlag.NO, description="Flag for A")
b_flag: VaryFlag = Field(default=VaryFlag.NO, description="Flag for B")
p_flag: VaryFlag = Field(default=VaryFlag.NO, description="Flag for P")
c_flag: VaryFlag = Field(default=VaryFlag.NO, description="Flag for C")

@classmethod
def from_lines(cls, lines: List[str]) -> "ParamagneticParameters":
"""Parse paramagnetic parameters from fixed-width format lines.
Args:
lines: List containing header, parameter lines, and blank terminator
Returns:
ParamagneticParameters: Parsed parameters
Raises:
ValueError: If format is invalid or required values missing
"""
if not lines or len(lines) != 4:
raise ValueError("Paramagnetic parameters require exactly 4 lines")

# Verify header line
header = lines[0].strip()
if not header.startswith("PARAMagnetic cross section parameters"):
raise ValueError(f"Invalid header line: {header}")

# Verify blank terminator
if lines[3].strip():
raise ValueError("Last line must be blank")

# Parse main parameter line
main_line = f"{lines[1]:<80}" # Pad to full width

# Verify and parse nuclide type
nuclide = main_line[FORMAT_SPECS["PARAMAG_MAIN"]["nuclide"]].strip()
try:
nuclide_type = NuclideType(nuclide.rstrip())
except ValueError:
raise ValueError(f"Invalid nuclide type: {nuclide}")

# Parse flags
try:
a_flag = VaryFlag(int(main_line[FORMAT_SPECS["PARAMAG_MAIN"]["flag_a"]].strip() or "0"))
b_flag = VaryFlag(int(main_line[FORMAT_SPECS["PARAMAG_MAIN"]["flag_b"]].strip() or "0"))
p_flag = VaryFlag(int(main_line[FORMAT_SPECS["PARAMAG_MAIN"]["flag_p"]].strip() or "0"))
except ValueError as e:
raise ValueError(f"Invalid flag value in main line: {e}")

# Parse required main values
a_value = safe_parse(main_line[FORMAT_SPECS["PARAMAG_MAIN"]["a_value"]])
b_value = safe_parse(main_line[FORMAT_SPECS["PARAMAG_MAIN"]["b_value"]])
p_value = safe_parse(main_line[FORMAT_SPECS["PARAMAG_MAIN"]["p_value"]])

if any(v is None for v in [a_value, b_value, p_value]):
raise ValueError("Missing required A, B, or P value")

# Parse optional uncertainties
a_unc = safe_parse(main_line[FORMAT_SPECS["PARAMAG_MAIN"]["a_unc"]])
b_unc = safe_parse(main_line[FORMAT_SPECS["PARAMAG_MAIN"]["b_unc"]])
p_unc = safe_parse(main_line[FORMAT_SPECS["PARAMAG_MAIN"]["p_unc"]])

# Parse isotope line
iso_line = f"{lines[2]:<80}" # Pad to full width

# Parse isotope number
iso_num = safe_parse(iso_line[FORMAT_SPECS["PARAMAG_ISO"]["iso"]], as_int=True)
if iso_num is None or iso_num <= 0:
raise ValueError("Invalid or missing isotope number")

# Parse C parameter flag and values
try:
c_flag = VaryFlag(int(iso_line[FORMAT_SPECS["PARAMAG_ISO"]["flag_c"]].strip() or "0"))
except ValueError as e:
raise ValueError(f"Invalid C flag value: {e}")

c_value = safe_parse(iso_line[FORMAT_SPECS["PARAMAG_ISO"]["c_value"]])
if c_value is None:
raise ValueError("Missing required C value")

c_unc = safe_parse(iso_line[FORMAT_SPECS["PARAMAG_ISO"]["c_unc"]])

return cls(
nuclide_type=nuclide_type,
a_value=a_value,
a_uncertainty=a_unc,
b_value=b_value,
b_uncertainty=b_unc,
p_value=p_value,
p_uncertainty=p_unc,
isotope_number=iso_num,
c_value=c_value,
c_uncertainty=c_unc,
a_flag=a_flag,
b_flag=b_flag,
p_flag=p_flag,
c_flag=c_flag,
)

def to_lines(self) -> List[str]:
"""Convert parameters to fixed-width format lines.
Returns:
List containing header, parameter lines, and blank terminator
"""
# Header line
lines = ["PARAMagnetic cross section parameters follow"]

# Main parameter line
main_parts = [
f"{self.nuclide_type.value} ".ljust(5), # Nuclide with required spaces
" ", # Column 6 spacing
format_vary(self.a_flag),
" ", # Column 8 spacing
format_vary(self.b_flag),
format_vary(self.p_flag),
format_float(self.a_value, width=10),
format_float(self.a_uncertainty, width=10),
format_float(self.b_value, width=10),
format_float(self.b_uncertainty, width=10),
format_float(self.p_value, width=10),
format_float(self.p_uncertainty, width=10),
]
lines.append("".join(main_parts))

# Isotope parameter line
iso_parts = [
" ", # First 5 columns blank
" ", # Column 6 spacing
f"{self.isotope_number:1d}",
" ", # Column 8 spacing
format_vary(self.c_flag),
" ", # Column 10 spacing
format_float(self.c_value, width=10),
format_float(self.c_uncertainty, width=10),
]
lines.append("".join(iso_parts))

# Blank terminator
lines.append("")

return lines


if __name__ == "__main__":
print("Refer to tests for usage examples.")
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