def fill_table(self, ndx):
self.table.setRowCount(0)
if ndx < 0:
return
fr = self.file_selector.currentData()
item = QTableWidgetItem()
item.setData(Qt.DisplayRole, "name")
val = QTableWidgetItem()
val.setData(Qt.DisplayRole, fr.name)
self.table.insertRow(0)
self.table.setItem(0, 0, item)
self.table.setItem(0, 1, val)
for info in fr.other.keys():
if info == "archive" and not self.settings.archive:
continue
if any(
isinstance(fr.other[info], obj)
for obj in [str, float, int]):
row = self.table.rowCount()
self.table.insertRow(row)
item = QTableWidgetItem()
info_name = info.replace("_", " ")
val = fr.other[info]
if info == "mass":
info_name += " (%s)" % self.settings.mass
if self.settings.mass == "Da":
val /= UNIT.AMU_TO_KG
elif info == "temperature":
info_name += " (K)"
elif (any(info == s for s in nrg_infos)
or info.lower().endswith("energy")
or info.startswith("E(")):
if self.settings.energy == "Hartree":
info_name += " (E<sub>h</sub>)"
else:
info_name += " (%s)" % self.settings.energy
info_name = info_name.replace("orrelation", "orr.")
info_name = info_name.replace("Same-spin", "SS")
info_name = info_name.replace("Opposite-spin", "OS")
if self.settings.energy == "kcal/mol":
val *= UNIT.HART_TO_KCAL
elif self.settings.energy == "kJ/mol":
val *= 4.184 * UNIT.HART_TO_KCAL
val = "%.6f" % val
elif any(info == x for x in pg_infos):
info_name = info.replace("_", " ")
if re.search("\d", val):
val = re.sub(r"(\d+)", r"<sub>\1</sub>", val)
# gaussian uses * for infinity
val = val.replace("*", "<sub>∞</sub>")
# psi4 uses _inf_
val = val.replace("_inf_", "<sub>∞</sub>")
if any(val.endswith(char) for char in "vhdsiVHDSI"):
val = val[:-1] + "<sub>" + val[-1].lower() + "</sub>"
if "<sub>" in info_name:
self.table.setCellWidget(row, 0, QLabel(info_name))
else:
item = QTableWidgetItem()
item.setData(Qt.DisplayRole, info_name)
self.table.setItem(row, 0, item)
value = QTableWidgetItem()
val = str(val)
if "<sub>" in val:
self.table.setCellWidget(row, 1, QLabel(val))
else:
value.setData(Qt.DisplayRole, val)
self.table.setItem(row, 1, value)
elif isinstance(fr.other[info], Theory):
theory = fr.other[info]
if theory.method is not None:
row = self.table.rowCount()
self.table.insertRow(row)
item = QTableWidgetItem()
item.setData(Qt.DisplayRole, "method")
self.table.setItem(row, 0, item)
value = QTableWidgetItem()
value.setData(Qt.DisplayRole, theory.method.name)
self.table.setItem(row, 1, value)
if theory.basis is not None:
if theory.basis.basis:
for basis in theory.basis.basis:
row = self.table.rowCount()
self.table.insertRow(row)
item = QTableWidgetItem()
if not basis.elements:
item.setData(Qt.DisplayRole, "basis set")
else:
item.setData(
Qt.DisplayRole,
"basis for %s" % ", ".join(basis.elements))
self.table.setItem(row, 0, item)
value = QTableWidgetItem()
value.setData(Qt.DisplayRole, basis.name)
self.table.setItem(row, 1, value)
if theory.basis.ecp:
for ecp in theory.basis.ecp:
row = self.table.rowCount()
self.table.insertRow(row)
item = QTableWidgetItem()
if ecp.elements is None:
item.setData(Qt.DisplayRole, "ECP")
else:
item.setData(Qt.DisplayRole,
"ECP %s" % " ".join(ecp.elements))
self.table.setItem(row, 0, item)
value = QTableWidgetItem()
value.setData(Qt.DisplayRole, ecp.name)
self.table.setItem(row, 1, value)
elif hasattr(fr.other[info], "__iter__") and all(
isinstance(x, float) for x in fr.other[info]):
row = self.table.rowCount()
self.table.insertRow(row)
item = QTableWidgetItem()
info_name = info.replace("_", " ")
vals = fr.other[info]
if info == "rotational_temperature":
info_name = "rotational constants (%s)" % self.settings.rot_const
if self.settings.rot_const == "GHz":
vals = [
x * PHYSICAL.KB / (PHYSICAL.PLANCK * (10**9))
for x in vals
]
item.setData(Qt.DisplayRole, info_name)
self.table.setItem(row, 0, item)
value = QTableWidgetItem()
value.setData(Qt.DisplayRole,
", ".join(["%.4f" % x for x in vals]))
self.table.setItem(row, 1, value)
self.table.resizeColumnToContents(0)
self.table.resizeColumnToContents(1)
self.apply_filter()
