From f9cda32cab02dc199283e9868ae839fba7faed7c Mon Sep 17 00:00:00 2001
From: richard <richard@aaf1aab0-4228-0410-ad68-8dceda47f409>
Date: Tue, 13 Oct 2015 08:51:43 +0000
Subject: [PATCH] * spectroscopy/PartitionSums/*: Moved some files. Added
separate vibrational and rotational partition functions as an option. These
are based on published data but do not match well with what the other methods
do so I am a bit concerned about using them. (Needed for NLTE, so problems
will be sorted soonish.) Also added Matlab-scripts to convert tips.xml into
vibrot.xml.
git-svn-id: https://radiativetransfer.org/svn/rt/arts-xml-data/trunk@9494 aaf1aab0-4228-0410-ad68-8dceda47f409
---
ChangeLog | 11 +
spectroscopy/PartitionSums/{ => TIPS}/README | 0
.../PartitionSums/{ => TIPS}/tips.xml | 0
spectroscopy/PartitionSums/VIBROT/README | 49 +
spectroscopy/PartitionSums/VIBROT/read_data.m | 199 +
spectroscopy/PartitionSums/VIBROT/rot.data | 54 +
spectroscopy/PartitionSums/VIBROT/script.m | 46 +
spectroscopy/PartitionSums/VIBROT/spe.data | 54 +
spectroscopy/PartitionSums/VIBROT/vib.data | 54 +
spectroscopy/PartitionSums/VIBROT/vibrot.xml | 393167 +++++++++++++++
10 files changed, 393634 insertions(+)
rename spectroscopy/PartitionSums/{ => TIPS}/README (100%)
rename spectroscopy/PartitionSums/{ => TIPS}/tips.xml (100%)
create mode 100644 spectroscopy/PartitionSums/VIBROT/README
create mode 100644 spectroscopy/PartitionSums/VIBROT/read_data.m
create mode 100644 spectroscopy/PartitionSums/VIBROT/rot.data
create mode 100644 spectroscopy/PartitionSums/VIBROT/script.m
create mode 100644 spectroscopy/PartitionSums/VIBROT/spe.data
create mode 100644 spectroscopy/PartitionSums/VIBROT/vib.data
create mode 100644 spectroscopy/PartitionSums/VIBROT/vibrot.xml
diff --git a/ChangeLog b/ChangeLog
index da7543cd..dd89f847 100644
--- a/ChangeLog
+++ b/ChangeLog
@@ -1,3 +1,14 @@
+2015-10-13 Richard Larsson <ric.larsson@gmail.com>
+
+ * ARTS-XML-DATA-2-3-18
+
+ * spectroscopy/PartitionSums/*: Moved some files. Added separate
+ vibrational and rotational partition functions as an option. These
+ are based on published data but do not match well with what the other
+ methods do so I am a bit concerned about using them. (Needed for NLTE,
+ so problems will be sorted soonish.) Also added Matlab-scripts to
+ convert tips.xml into vibrot.xml.
+
2015-08-24 Oliver Lemke <olemke@core-dump.info>
* ARTS-XML-DATA-2-3-17
diff --git a/spectroscopy/PartitionSums/README b/spectroscopy/PartitionSums/TIPS/README
similarity index 100%
rename from spectroscopy/PartitionSums/README
rename to spectroscopy/PartitionSums/TIPS/README
diff --git a/spectroscopy/PartitionSums/tips.xml b/spectroscopy/PartitionSums/TIPS/tips.xml
similarity index 100%
rename from spectroscopy/PartitionSums/tips.xml
rename to spectroscopy/PartitionSums/TIPS/tips.xml
diff --git a/spectroscopy/PartitionSums/VIBROT/README b/spectroscopy/PartitionSums/VIBROT/README
new file mode 100644
index 00000000..9dff1efa
--- /dev/null
+++ b/spectroscopy/PartitionSums/VIBROT/README
@@ -0,0 +1,49 @@
+This folder contains xml output of partition functions for ARTS
+
+To use this file in ARTS, please specify partition_functions as
+ReadXML(partition_functions,"vibrot.xml")
+
+vibrot is a scheme to produce the partition function through multiplying
+Qrot*Qvib.
+
+The data in vibrot.xml is from Fischer and Gamache [1], the TIPS program [2],
+and from ARTS built-in partition functions. The TIPS program grids data between
+70 and 3000 K on a 1 K grid. The ARTS built-in data is assumed to be
+limited between 150 to 300 K. Fischer and Gamache's data is presented to work
+between 100 and 450 K.
+
+The vibrot.xml can be regenerated from tips.xml by running script.m
+
+Order of importance: [1], [2], built-in
+
+The following species are in ARTS built-in but not available in TIPS:
+H2O-262, SO2-636, SO2-628, NH3-4112, HNO3-156, HF-29, HCl-25, HCl-27,
+HBr-29, HBr-21, HI-27, H2CO-1126, H2CO-1136, H2CO-1128, H2CO-1226,
+H2CO-2226, N2-45, HCN-224, COF2-369, H2S-122, HCOOH-1261, HCOOH-1361,
+HCOOH-2261, HCOOH-1262, OClO-656, OClO-676, BrO-96, BrO-16, H2SO4-126,
+Cl2O2-565, Cl2O2-765, CH3CN-211124, CH3CN-311124, CH3CN-211134, CH3CN-211125,
+CH3CN-211224, HC3N-12224, HC3N-12234, HC3N-12324, HC3N-13224, HC3N-12225,
+HC3N-22224, HNC-142, HNC-143, HNC-152, HNC-242, C3H8-21, H-1, He-4, Ar-8,
+C4H2-2211, SO3-26
+
+The following species are in TIPS but are not yet available to ARTS:
+O3-886, O3-868, O3-678, O3-768, O3-786, O3-776, O3-767, O3-888, O3-887,
+O3-878, O3-778, O3-787, O3-777, H2CO-126, H2CO-136, H2CO-128, HCOOH-126,
+CH3CN-2124, CH3CN-2134, CH3CN-3124, CH3CN-3134, C4H2-1221, HC3N_12224,
+HC3N_12234, HC3N_12324, HC3N_13224, HC3N_12225, HC3N_22224, C2N2-4224,
+C2N2-5225, C3H4-1221, CH3-2111, CS2-222, CS2-224, CS2-223, CS2-232
+
+The folowing species are in Fisher and Gamache but not in ARTS:
+O3-886, O3-868, O3-678, O3-687, O3-768,
+O3-776, O3-767, O3-888, O3-887, O3-878,
+O3-778, O3-787, O3-777
+
+[1]
+Fischer, J., and R. R. Gamache (2002),
+Partition sums for non-local thermodynamic equilibrium applications,
+J. Quant. Spectrosc. Radiat. Transfer, 74, 273–284, doi:10.1016/S0022-4073(01)00235-7.
+
+[2]
+Fischer, J., R. R. Gamache, A. Goldman, L. S. Rothman, and A. Perrin (2003),
+Total internal partition sums for molecular species in the 2000 edition of the HITRAN database,
+J. Quant. Spectrosc. Radiat. Transfer, 82, 401–412, doi:10.1016/S0022-4073(03)00166-3.
\ No newline at end of file
diff --git a/spectroscopy/PartitionSums/VIBROT/read_data.m b/spectroscopy/PartitionSums/VIBROT/read_data.m
new file mode 100644
index 00000000..43d9871c
--- /dev/null
+++ b/spectroscopy/PartitionSums/VIBROT/read_data.m
@@ -0,0 +1,199 @@
+%% Import data from text file.
+% Script for importing data from the following text file:
+%
+% /local/richard/arts-xml-data/spectroscopy/PartitionSums/VIBROT/spe.data
+%
+% To extend the code to different selected data or a different text file,
+% generate a function instead of a script.
+
+% Auto-generated by MATLAB on 2015/09/17 14:00:19
+
+%% Initialize variables.
+filename = '/local/richard/arts-xml-data/spectroscopy/PartitionSums/VIBROT/spe.data';
+delimiter = '';
+
+%% Format string for each line of text:
+% column1: text (%s)
+% For more information, see the TEXTSCAN documentation.
+formatSpec = '%s%[^\n\r]';
+
+%% Open the text file.
+fileID = fopen(filename,'r');
+
+%% Read columns of data according to format string.
+% This call is based on the structure of the file used to generate this
+% code. If an error occurs for a different file, try regenerating the code
+% from the Import Tool.
+dataArray = textscan(fileID, formatSpec, 'Delimiter', delimiter, 'ReturnOnError', false);
+
+%% Close the text file.
+fclose(fileID);
+
+%% Post processing for unimportable data.
+% No unimportable data rules were applied during the import, so no post
+% processing code is included. To generate code which works for
+% unimportable data, select unimportable cells in a file and regenerate the
+% script.
+
+%% Allocate imported array to column variable names
+species = dataArray{:, 1};
+
+%% Clear temporary variables
+clearvars filename delimiter formatSpec fileID dataArray ans;
+
+%% Import data from text file.
+% Script for importing data from the following text file:
+%
+% /local/richard/arts-xml-data/spectroscopy/PartitionSums/VIBROT/vib.data
+%
+% To extend the code to different selected data or a different text file,
+% generate a function instead of a script.
+
+% Auto-generated by MATLAB on 2015/09/17 14:03:59
+
+%% Initialize variables.
+filename = '/local/richard/arts-xml-data/spectroscopy/PartitionSums/VIBROT/vib.data';
+delimiter = '\t';
+
+%% Format string for each line of text:
+% column1: text (%s)
+% column2: text (%s)
+% column3: text (%s)
+% column4: text (%s)
+% For more information, see the TEXTSCAN documentation.
+formatSpec = '%s%s%s%s%[^\n\r]';
+
+%% Open the text file.
+fileID = fopen(filename,'r');
+
+%% Read columns of data according to format string.
+% This call is based on the structure of the file used to generate this
+% code. If an error occurs for a different file, try regenerating the code
+% from the Import Tool.
+dataArray = textscan(fileID, formatSpec, 'Delimiter', delimiter, 'ReturnOnError', false);
+
+%% Close the text file.
+fclose(fileID);
+
+%% Post processing for unimportable data.
+% No unimportable data rules were applied during the import, so no post
+% processing code is included. To generate code which works for
+% unimportable data, select unimportable cells in a file and regenerate the
+% script.
+
+%% Allocate imported array to column variable names
+a_vib = dataArray{:, 1};
+b_vib = dataArray{:, 2};
+c_vib = dataArray{:, 3};
+d_vib = dataArray{:, 4};
+
+%% Clear temporary variables
+clearvars filename delimiter formatSpec fileID dataArray ans;
+
+%% Import data from text file.
+% Script for importing data from the following text file:
+%
+% /local/richard/arts-xml-data/spectroscopy/PartitionSums/VIBROT/rot.data
+%
+% To extend the code to different selected data or a different text file,
+% generate a function instead of a script.
+
+% Auto-generated by MATLAB on 2015/09/17 14:05:07
+
+%% Initialize variables.
+filename = '/local/richard/arts-xml-data/spectroscopy/PartitionSums/VIBROT/rot.data';
+delimiter = '\t';
+
+%% Format string for each line of text:
+% column1: text (%s)
+% column2: text (%s)
+% column3: text (%s)
+% column4: text (%s)
+% For more information, see the TEXTSCAN documentation.
+formatSpec = '%s%s%s%s%[^\n\r]';
+
+%% Open the text file.
+fileID = fopen(filename,'r');
+
+%% Read columns of data according to format string.
+% This call is based on the structure of the file used to generate this
+% code. If an error occurs for a different file, try regenerating the code
+% from the Import Tool.
+dataArray = textscan(fileID, formatSpec, 'Delimiter', delimiter, 'ReturnOnError', false);
+
+%% Close the text file.
+fclose(fileID);
+
+%% Post processing for unimportable data.
+% No unimportable data rules were applied during the import, so no post
+% processing code is included. To generate code which works for
+% unimportable data, select unimportable cells in a file and regenerate the
+% script.
+
+%% Allocate imported array to column variable names
+a_rot = dataArray{:, 1};
+b_rot = dataArray{:, 2};
+c_rot = dataArray{:, 3};
+d_rot = dataArray{:, 4};
+
+%% Clear temporary variables
+clearvars filename delimiter formatSpec fileID dataArray ans;
+
+%% Make this to doubles
+this = a_rot;
+tmp=zeros(1,length(this));
+for ii=1:length(this)
+ tmp(ii) = eval(this{ii});
+end
+a_rot=tmp;
+
+this = b_rot;
+tmp=zeros(1,length(this));
+for ii=1:length(this)
+ tmp(ii) = eval(this{ii});
+end
+b_rot=tmp;
+
+this = c_rot;
+tmp=zeros(1,length(this));
+for ii=1:length(this)
+ tmp(ii) = eval(this{ii});
+end
+c_rot=tmp;
+
+this = d_rot;
+tmp=zeros(1,length(this));
+for ii=1:length(this)
+ tmp(ii) = eval(this{ii});
+end
+d_rot=tmp;
+
+this = a_vib;
+tmp=zeros(1,length(this));
+for ii=1:length(this)
+ tmp(ii) = eval(this{ii});
+end
+a_vib=tmp;
+
+this = b_vib;
+tmp=zeros(1,length(this));
+for ii=1:length(this)
+ tmp(ii) = eval(this{ii});
+end
+b_vib=tmp;
+
+this = c_vib;
+tmp=zeros(1,length(this));
+for ii=1:length(this)
+ tmp(ii) = eval(this{ii});
+end
+c_vib=tmp;
+
+this = d_vib;
+tmp=zeros(1,length(this));
+for ii=1:length(this)
+ tmp(ii) = eval(this{ii});
+end
+d_vib=tmp;
+
+clearvars this tmp ii
\ No newline at end of file
diff --git a/spectroscopy/PartitionSums/VIBROT/rot.data b/spectroscopy/PartitionSums/VIBROT/rot.data
new file mode 100644
index 00000000..d7bb7694
--- /dev/null
+++ b/spectroscopy/PartitionSums/VIBROT/rot.data
@@ -0,0 +1,54 @@
+-4.9589 2.8147*10^-1 1.2848*10^-3 -5.8343*10^-7
+-4.9589 2.8147*10^-1 1.2848*10^-3 -5.8343*10^-7
+-2.9625*10^1 1.6822 7.6781*10^-3 -3.4865*10^-6
+-2.5676*10^1 1.3745 6.3618*10^-3 -2.8991*10^-6
+-2.6018*10^1 1.3915 6.4422*10^-3 -2.9359*10^-6
+-1.5513*10^2 8.3008 3.8425*10^-2 -1.7511*10^-5
+1.6708*10^-1 8.9065*10^-1 1.0000*10^-5 1.0901*10^-12
+3.3417*10^-1 1.7812 1.9997*10^-5 1.1721*10^-12
+3.3411*10^-1 1.8879 2.1192*10^-5 7.1375*10^-12
+2.0048 1.1015*10^1 1.2444*10^-4 3.5048*10^-11
+6.6820*10^-1 3.7759 4.2377*10^-5 1.2864*10^-11
+4.0095 2.2031*10^1 2.4705*10^-4 6.8948*10^-11
+1.6702*10^-1 1.0021 1.1248*10^-5 5.0684*10^-12
+2.0043 1.1684*10^1 1.3096*10^-4 5.1947*10^-11
+6.0138 3.4074*10^1 3.8251*10^-4 1.1807*10^-10
+-1.0882*10^2 5.2319 2.4982*10^-2 -1.1471*10^-5
+-2.3242*10^2 1.1171*10^1 5.3349*10^-2 -2.4498*10^-5
+-1.1357*10^2 5.4601 2.6072*10^-2 -1.1972*10^-5
+-1.3512*10^3 6.4955*10^1 3.1017*10^-1 -1.4243*10^-4
+-6.6755*10^2 3.2096*10^1 1.5326*10^-1 -7.0373*10^-5
+-2.4276*10^2 1.1668*10^1 5.5719*10^-2 -2.5586*10^-5
+-1.2427*10^2 5.9713 2.8519*10^-2 -1.3096*10^-5
+-1.4264*10^3 6.8559*10^1 3.2741*10^-1 -1.5034*10^-4
+-1.4107*10^3 6.7815*10^1 3.2384*10^-1 -1.4870*10^-4
+-1.4440*10^3 6.9393*10^1 3.3141*10^-1 -1.5218*10^-4
+-8.2908*10^3 3.9855*10^2 1.9032 -8.7394*10^-4
+-4.1960*10^3 2.0168*10^2 9.6312*10^-1 -4.4226*10^-4
+-1.2988*10^2 6.2405 2.9805*10^-2 -1.3687*10^-5
+-1.5077*10^3 7.2452*10^1 3.4602*10^-1 -1.5889*10^-4
+-7.6294*10^2 3.6658*10^1 1.7508*10^-1 -8.0399*10^-5
+-8.8635*10^3 4.2594*10^2 2.0342 -9.3412*10^-4
+-4.3824*10^3 2.1063*10^2 1.0059 -4.6189*10^-4
+-2.5751*10^4 1.2377*10^3 5.9105 -2.7141*10^-3
+3.9847*10^1 8.1159 -2.1754*10^-3 2.2637*10^-5
+2.0050 9.9541 1.1354*10^-4 4.8260*10^-11
+2.0048 1.0301*10^1 1.1746*10^-4 5.0698*10^-11
+3.0070 1.5815*10^1 1.8051*10^-4 1.2112*10^-10
+1.8043*10^1 9.2299*10^1 1.0529*10^-3 5.1969*10^-10
+3.3737*10^-1 3.6156*10^-1 9.1570*10^-7 -7.5455*10^-11
+6.7434*10^-1 7.5639*10^-1 1.8989*10^-6 -1.4272*10^-10
+3.3716*10^-1 3.7964*10^-1 9.5167*10^-7 -6.8683*10^-11
+2.0234 2.2256 5.6019*10^-6 -4.3383*10^-10
+6.7393*10^-1 7.9605*10^-1 1.9825*10^-6 -1.3639*10^-10
+4.0454 4.6408 3.6191*10^-5 -1.0571*10^-9
+-1.8312*10^1 9.3325*10^-1 4.3490*10^-3 -2.0147*10^-6
+-3.6622*10^1 1.8664 8.6974*10^-3 -4.0291*10^-6
+-1.4977*10^2 7.5332 3.5251*10^-2 -1.6341*10^-5
+-3.5215*10^1 2.7383 5.6720*10^-3 -5.3671*10^-6
+-2.1715*10^1 1.8926 3.9182*10^-3 -3.7069*10^-6
+-3.7147*10^1 2.8869 5.9844*10^-3 -5.6624*10^-6
+-4.3332*10^2 2.0816*10^1 9.8876*10^-2 -4.6097*10^-5
+7.7363 1.7152*10^-1 3.4886*10^-4 -3.3504*10^-7
+7.6867 1.7321*10^-1 3.4997*10^-4 -3.3611*10^-7
+8.3072 4.5959*10^-1 9.9174*10^-4 -9.2504*10^-7
diff --git a/spectroscopy/PartitionSums/VIBROT/script.m b/spectroscopy/PartitionSums/VIBROT/script.m
new file mode 100644
index 00000000..a6899413
--- /dev/null
+++ b/spectroscopy/PartitionSums/VIBROT/script.m
@@ -0,0 +1,46 @@
+clear
+
+tips=xmlLoad('../TIPS/tips.xml');
+
+read_data;
+
+T_auxdata.name = 'Temperature Range';
+T_auxdata.grids = {[0 1]};
+T_auxdata.gridnames = {'Temperature'};
+T_auxdata.data = [100 450];
+T_auxdata.dataname = 'Data';
+
+Num_match = 0;
+for ii = 1 : length(tips)
+ for jj = 1:length(species)
+
+ if strcmp(species{jj},tips{ii}.artstag)
+ Num_match=Num_match+1;
+ tips{ii}.auxtype = 'PART_COEFF_VIBROT';
+
+ tips{ii}.auxdata ={[] [] []};
+
+ tips{ii}.auxdata{1}.name = 'Vibrational Partition';
+ tips{ii}.auxdata{1}.grids = {[0 1 2 3]};
+ tips{ii}.auxdata{1}.gridnames = {'Coeff'};
+ tips{ii}.auxdata{1}.data = [a_vib(jj)...
+ b_vib(jj) c_vib(jj) d_vib(jj)];
+ tips{ii}.auxdata{1}.dataname = 'Data';
+
+ tips{ii}.auxdata{2}.name = 'Rotational Partition';
+ tips{ii}.auxdata{2}.grids = {[0 1 2 3]};
+ tips{ii}.auxdata{2}.gridnames = {'Coeff'};
+ tips{ii}.auxdata{2}.data = [a_rot(jj)...
+ b_rot(jj) c_rot(jj) d_rot(jj)];
+ tips{ii}.auxdata{2}.dataname = 'Data';
+
+ tips{ii}.auxdata{3} = T_auxdata;
+ end
+ end
+end
+
+fprintf(...
+'There were %i matches in tips.xml to Fishcer Gamache''s data.\n',...
+Num_match)
+
+xmlStore('vibrot.xml',tips,'SpeciesAuxData','DOUBLE')
\ No newline at end of file
diff --git a/spectroscopy/PartitionSums/VIBROT/spe.data b/spectroscopy/PartitionSums/VIBROT/spe.data
new file mode 100644
index 00000000..1a271408
--- /dev/null
+++ b/spectroscopy/PartitionSums/VIBROT/spe.data
@@ -0,0 +1,54 @@
+H2O-161
+H2O-181
+H2O-171
+H2O-162
+H2O-182
+H2O-172
+CO2-626
+CO2-636
+CO2-628
+CO2-627
+CO2-638
+CO2-637
+CO2-828
+CO2-728
+CO2-727
+O3-666
+O3-668
+O3-686
+O3-667
+O3-676
+O3-886
+O3-868
+O3-678
+O3-687
+O3-768
+O3-776
+O3-767
+O3-888
+O3-887
+O3-878
+O3-778
+O3-787
+O3-777
+N2O-446
+N2O-456
+N2O-546
+N2O-448
+N2O-447
+CO-26
+CO-36
+CO-28
+CO-27
+CO-38
+CO-37
+CH4-211
+CH4-311
+CH4-212
+NO-46
+NO-56
+NO-48
+NO2-646
+OH-61
+OH-81
+OH-62
diff --git a/spectroscopy/PartitionSums/VIBROT/vib.data b/spectroscopy/PartitionSums/VIBROT/vib.data
new file mode 100644
index 00000000..52482164
--- /dev/null
+++ b/spectroscopy/PartitionSums/VIBROT/vib.data
@@ -0,0 +1,54 @@
+9.9842*10^-1 2.9713*10^-5 -1.7345*10^-7 3.2366*10^-10
+9.9841*10^-1 2.9843*10^-5 -1.7490*10^-7 3.2764*10^-10
+9.9841*10^-1 2.9836*10^-5 -1.7447*10^-7 3.2606*10^-10
+9.9821*10^-1 3.6179*10^-5 -2.3230*10^-7 4.8406*10^-10
+9.9821*10^-1 3.6264*10^-5 -2.3407*10^-7 4.9050*10^-10
+9.9821*10^-1 3.6224*10^-5 -2.3319*10^-7 4.8735*10^-10
+1.0384 -6.4414*10^-4 2.6438*10^-6 2.1323*10^-10
+1.0408 -6.9739*10^-4 2.9539*10^-6 1.0076*10^-11
+1.0389 -6.5708*10^-4 2.7190*10^-6 1.7163*10^-10
+1.0385 -6.4989*10^-4 2.6847*10^-6 1.8280*10^-10
+1.0414 -7.0990*10^-4 3.0216*10^-6 3.4863*10^-12
+1.0410 -7.0345*10^-4 2.9864*10^-6 1.1948*10^-11
+1.0397 -6.7365*10^-4 2.8109*10^-6 1.1336*10^-10
+1.0393 -6.6478*10^-4 2.7615*10^-6 1.4840*10^-10
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diff --git a/spectroscopy/PartitionSums/VIBROT/vibrot.xml b/spectroscopy/PartitionSums/VIBROT/vibrot.xml
new file mode 100644
index 00000000..85065b59
--- /dev/null
+++ b/spectroscopy/PartitionSums/VIBROT/vibrot.xml
@@ -0,0 +1,393167 @@
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--
GitLab