Merge pull request #24 from RIMS-Code/last_transition_to_ip

pyproject.toml

@@ -61,8 +61,6 @@ testpaths = "tests"
 addopts = "--cov -v"
 filterwarnings = 'ignore:datetime.datetime.utcfromtimestamp\(\) is deprecated:DeprecationWarning'  # 3rd party
 
-
-
 [tool.box]
 builder = "rye"
 app_entry = "rimsschemedrawer.app:run_gui"

src/rimsschemedrawer/gui.py

@@ -72,6 +72,7 @@ def __init__(self):
         self.cmb_lasers = None
         self.chk_lowlying = []
         self.chk_forbidden = []
+        self.chk_laststep = None
 
         # settings line edits
         self.edt_sett_plttitle = QtWidgets.QLineEdit()
@@ -251,6 +252,16 @@ def init_ui(self):
                 "Check this box to mark the\n" "transition as forbidden."
             )
 
+        # draw last step to IP
+        self.chk_laststep = QtWidgets.QCheckBox("Draw last step to IP?")
+        self.chk_laststep.setToolTip(
+            "Check this box to draw the last step, if it is below the IP, to the IP.\n"
+            "The wavelength will then be labeled as an upper limit `<` and no level\n"
+            "information will be printed. This option has no influence if the last\n"
+            "step specified above is already above the IP!"
+        )
+        layout.addWidget(self.chk_laststep, 4 + len(self.lbl_steps), 0, 1, 2)
+
         # name the labels
         self.set_label_names()
 
@@ -267,10 +278,10 @@ def init_ui(self):
 
         # Set the elements
         element_lbl = QtWidgets.QLabel("Element")
-        layout.addWidget(element_lbl, 4 + len(self.lbl_steps), 0, 1, 1)
+        layout.addWidget(element_lbl, 5 + len(self.lbl_steps), 0, 1, 1)
         cmb_element = QtWidgets.QComboBox()
         cmb_element.addItems(ut.get_elements())
-        layout.addWidget(cmb_element, 4 + len(self.lbl_steps), 1, 1, 1)
+        layout.addWidget(cmb_element, 5 + len(self.lbl_steps), 1, 1, 1)
         cmb_element.setToolTip("Select the element to set the IP.")
         cmb_element.currentIndexChanged.connect(lambda x: self.set_ip(x))
         cmb_element.setCurrentIndex(0)
@@ -279,7 +290,7 @@ def init_ui(self):
 
         # Laser selection
         laser_lbls = QtWidgets.QLabel("Lasers")
-        layout.addWidget(laser_lbls, 5 + len(self.lbl_steps), 0, 1, 1)
+        layout.addWidget(laser_lbls, 6 + len(self.lbl_steps), 0, 1, 1)
         cmb_lasers = QtWidgets.QComboBox()
         cmb_lasers.addItems(ut.LASERS)
         cmb_lasers.setToolTip(
@@ -289,7 +300,7 @@ def init_ui(self):
             "to the RIMS database website "
             "and its entry will be saved to the configuration file."
         )
-        layout.addWidget(cmb_lasers, 5 + len(self.lbl_steps), 1, 1, 1)
+        layout.addWidget(cmb_lasers, 6 + len(self.lbl_steps), 1, 1, 1)
         self.cmb_lasers = cmb_lasers
 
         # set sizes and validators of boxes defined outside loop
@@ -740,29 +751,47 @@ def load_config(self, **kwargs):
 
         self.edt_gslevel.setText(str(config_parser.gs_level))
         self.edt_gsterm.setText(config_parser.gs_term_no_formatting)
+
+        # get the data to fill from
+        if config_parser.sett_unit_nm:
+            value_list = config_parser.step_nm
+        else:
+            value_list = config_parser.step_levels
+        step_terms_no_formatting = config_parser.step_terms_no_formatting
+        transition_strengths = config_parser.transition_strengths
+        is_low_lying = config_parser.is_low_lying
+        step_forbidden = config_parser.step_forbidden
+
+        # cut last index off if we are dealing with last_step_to_ip defined
+        if config_parser.last_step_to_ip_mode:
+            value_list = value_list[:-1]
+            step_terms_no_formatting = step_terms_no_formatting[:-1]
+            transition_strengths = transition_strengths[:-1]
+            is_low_lying = is_low_lying[:-1]
+            step_forbidden = step_forbidden[:-1]
+
         for it in range(
             len(self.edt_level)
         ):  # only loop through as many entries as there are
             try:
-                if config_parser.sett_unit_nm:
-                    value_list = config_parser.step_nm
-                else:
-                    value_list = config_parser.step_levels
                 self.edt_level[it].setText(str(value_list[it]))
-                self.edt_term[it].setText(config_parser.step_terms_no_formatting[it])
+                self.edt_term[it].setText(step_terms_no_formatting[it])
 
-                trans_strength = config_parser.transition_strengths[it]
+                trans_strength = transition_strengths[it]
                 if trans_strength > 0:
                     self.edt_transition_strengths[it].setText(str(trans_strength))
-                self.chk_lowlying[it].setChecked(config_parser.is_low_lying[it])
-                self.chk_forbidden[it].setChecked(config_parser.step_forbidden[it])
+                self.chk_lowlying[it].setChecked(is_low_lying[it])
+                self.chk_forbidden[it].setChecked(step_forbidden[it])
             except IndexError:
                 self.edt_level[it].setText("")
                 self.edt_term[it].setText("")
                 self.edt_transition_strengths[it].setText("")
                 self.chk_lowlying[it].setChecked(False)
                 self.chk_forbidden[it].setChecked(False)
 
+        # Last step to IP
+        self.chk_laststep.setChecked(config_parser.last_step_to_ip)
+
         # IP level
         self.cmb_element.setCurrentText(config_parser.element)
         if config_parser.element_guessed:
@@ -850,6 +879,7 @@ def write_json(self) -> dict:
         savedict["scheme"]["ip_term"] = self.edt_ipterm.text()
         savedict["scheme"]["element"] = self.cmb_element.currentText()
         savedict["scheme"]["lasers"] = self.cmb_lasers.currentText()
+        savedict["scheme"]["last_step_to_ip"] = self.chk_laststep.isChecked()
 
         # save the settings
         savedict["settings"]["fig_width"] = self.edt_sett_figwidth.text()

src/rimsschemedrawer/json_parser.py

@@ -21,6 +21,8 @@ def __init__(self, data: Dict):
         self.data = data
         self._element_guessed = False
 
+        self._last_step_to_ip_mode = False
+
         self._parse_data_scheme()
         self._parse_data_settings()
 
@@ -81,6 +83,16 @@ def lasers(self) -> str:
         """Get the types of lasers used in this scheme (defaults to Ti:Sa)."""
         return self._lasers
 
+    @property
+    def last_step_to_ip(self) -> bool:
+        """Get the last step to the ionization potential setup in file."""
+        return self._last_step_to_ip
+
+    @property
+    def last_step_to_ip_mode(self) -> bool:
+        """Get if we are actually in last step to IP mode?"""
+        return self._last_step_to_ip_mode
+
     @property
     def number_of_levels(self) -> int:
         """Get the number of steps in the scheme."""
@@ -223,6 +235,8 @@ def scheme_table(self, prec: int = 3, prec_strength: int = 1) -> Tuple[List, Lis
 
         Table: All entries are formatted as strings!
 
+        fixme:  Modifications if in last step to IP mode
+
         :param prec: Precision for the wavelength and steps.
         :param prec_strength: Precision for the transition strength.
 
@@ -365,6 +379,12 @@ def _parse_data_scheme(self):
         except KeyError:
             self._lasers = ut.LASERS[0]
 
+        # get last step to IP
+        last_step_to_ip_default = ut.DEFAULT_SETTINGS["scheme"]["last_step_to_ip"]
+        self._last_step_to_ip = self.data["scheme"].get(
+            "last_step_to_ip", last_step_to_ip_default
+        )
+
         # Get the step levels and save them as cm-1 (transform if in nm)
         step_levels = []
         idx = 0
@@ -430,6 +450,19 @@ def _parse_data_scheme(self):
                 self._step_levels_cm[it] - self._step_levels_cm[it - 1]
             )
 
+        # adjust scheme if last_step_to_ip and set mode if required
+        if self._last_step_to_ip and self._step_levels_cm[-1] < self._ip_level:
+            self._last_step_to_ip_mode = True
+            # append the last step
+            self._step_levels_cm = np.append(self._step_levels_cm, self._ip_level)
+            self._steps_nm = np.append(
+                self._steps_nm, ut.cm_2_to_nm(self._ip_level - self._step_levels_cm[-2])
+            )
+            self._forbidden = np.append(self._forbidden, False)
+            self._low_lying = np.append(self._low_lying, False)
+            self._transition_strength = np.append(self._transition_strength, 0)
+            self._step_term = np.append(self._step_term, "")
+
     def _parse_data_key(self, key: str, dtype: type, default: any) -> np.ndarray:
         """Parse a key from the data and return values with the correct type.
 

src/rimsschemedrawer/plotter.py

@@ -227,14 +227,21 @@ def _plotit(self):
                     xvalplot = firstarrowxmfl
                 else:
                     xvalplot = xval
+                # face color for arrow
+                fc_col = col
+                if (
+                    self.config_parser.last_step_to_ip_mode
+                    and it == len(lambda_steps) - 1
+                ):
+                    fc_col = "None"
                 # now plot the arrow
                 self._axes.arrow(
                     xvalplot,
                     yval_bott,
                     0,
                     wstp,
                     width=sett_arr,
-                    fc=col,
+                    fc=fc_col,
                     ec=col,
                     length_includes_head=True,
                     head_width=sett_arr_head,
@@ -254,14 +261,15 @@ def _plotit(self):
                     )
 
             # draw a little solid line for the last/end state
-            if it == len(lambda_steps) - 1:
-                self._axes.hlines(
-                    tstp,
-                    xmin=xval - 0.5,
-                    xmax=xval + 0.5,
-                    linestyle="solid",
-                    color=self.colmain,
-                )
+            if not self.config_parser.last_step_to_ip_mode:
+                if it == len(lambda_steps) - 1:
+                    self._axes.hlines(
+                        tstp,
+                        xmin=xval - 0.5,
+                        xmax=xval + 0.5,
+                        linestyle="solid",
+                        color=self.colmain,
+                    )
 
             # alignment of labels
             if xval <= 5.0:
@@ -276,6 +284,11 @@ def _plotit(self):
             if not forbidden_steps[it] or show_forbidden_trans == "x-out":
                 # wavelength text and transition strength
                 lambdastr = f"{lambda_steps[it]:.{prec_lambda}f}$\\,$nm"
+                if (
+                    self.config_parser.last_step_to_ip_mode
+                    and it == len(lambda_steps) - 1
+                ):
+                    lambdastr = f"<{lambdastr}"
                 if (
                     show_trans_strength
                     and (tmp_strength := transition_strengths_steps[it]) != 0
@@ -309,6 +322,7 @@ def _plotit(self):
                     )
 
             # level text
+            # fixme: only do this if we are not in the last step to IP mode
             levelstr = f"{tstp:.{prec_level}f}$\\,$cm$^{{-1}}$"
             if term_symb[it] is not None:
                 levelstr += f"{lbreak}{term_symb[it]}"
@@ -318,15 +332,20 @@ def _plotit(self):
             else:
                 leveltextypos = tstp - 0.01 * totwavenumber_photons
                 leveltextvaalign = "top"
-            self._axes.text(
-                xloc_levelstr,
-                leveltextypos,
-                levelstr,
-                color=self.colmain,
-                ha=halignlev,
-                va=leveltextvaalign,
-                size=fsz_labels,
-            )
+
+            if (
+                not self.config_parser.last_step_to_ip_mode
+                or it != len(lambda_steps) - 1
+            ):
+                self._axes.text(
+                    xloc_levelstr,
+                    leveltextypos,
+                    levelstr,
+                    color=self.colmain,
+                    ha=halignlev,
+                    va=leveltextvaalign,
+                    size=fsz_labels,
+                )
 
             # update yval_bott
             yval_bott = transition_steps[it]
@@ -348,7 +367,7 @@ def _plotit(self):
                 color=self.colmain,
             )
 
-        for it in range(len(wavenumber_es)):
+        for it in range(len(wavenumber_es)):  # these are never steps to IP
             col = ut.color_wavelength(lambda_step_es[it], self.darkmode)
             # values for spacing and distance
             xval = firstarrowxmfl + x_spacing_es + it * x_spacing_es

src/rimsschemedrawer/utils.py

@@ -30,6 +30,7 @@
     "scheme": {
         "gs_term": "",
         "ip_term": "",
+        "last_step_to_ip": False,
     },
 }
 

tests/data/draw_last_false.json

@@ -0,0 +1,67 @@
+{
+    "scheme": {
+        "element": "Fe",
+        "gs_level": "0.0",
+        "gs_term": "5D4",
+        "ip_term": "",
+        "lasers": "Ti:Sa",
+        "last_step_to_ip": true,
+        "step_forbidden0": false,
+        "step_forbidden1": false,
+        "step_forbidden2": false,
+        "step_forbidden3": false,
+        "step_forbidden4": false,
+        "step_forbidden5": false,
+        "step_forbidden6": false,
+        "step_level0": "26140.196",
+        "step_level1": "50530.829",
+        "step_level2": "64126.024",
+        "step_level3": "",
+        "step_level4": "",
+        "step_level5": "",
+        "step_level6": "",
+        "step_lowlying0": false,
+        "step_lowlying1": false,
+        "step_lowlying2": false,
+        "step_lowlying3": false,
+        "step_lowlying4": false,
+        "step_lowlying5": false,
+        "step_lowlying6": false,
+        "step_term0": "5D3",
+        "step_term1": "5D3",
+        "step_term2": "",
+        "step_term3": "",
+        "step_term4": "",
+        "step_term5": "",
+        "step_term6": "",
+        "trans_strength0": "",
+        "trans_strength1": "",
+        "trans_strength2": "",
+        "trans_strength3": "",
+        "trans_strength4": "",
+        "trans_strength5": "",
+        "trans_strength6": "",
+        "unit": "cm<sup>-1</sup>"
+    },
+    "settings": {
+        "arrow_head_width": "0.6",
+        "arrow_width": "0.2",
+        "fig_height": "8.0",
+        "fig_width": "5.0",
+        "fs_axes": "11.0",
+        "fs_axes_labels": "11.0",
+        "fs_labels": "11.0",
+        "fs_title": "14.0",
+        "headspace": "2500.0",
+        "ip_label_pos": "Bottom",
+        "line_breaks": true,
+        "plot_style": "light",
+        "plot_title": "",
+        "prec_level": "0",
+        "prec_wavelength": "3",
+        "show_cm-1_axis": true,
+        "show_eV_axis": true,
+        "show_forbidden_transitions": "x-out",
+        "show_transition_strength": true
+    }
+}