Add files

9 files changed, 151438 insertions, 20000 deletions

diff --git a/files/5HT2B.cell b/files/5HT2B.cell
new file mode 100644
index 0000000..44be1a3
--- /dev/null
+++ b/files/5HT2B.cell
@@ -0,0 +1,10 @@
+CrystFEL unit cell file version 1.0
+
+lattice_type = orthorhombic
+centering = C
+a = 61.80 A
+b = 123.0 A
+c = 168.4 A
+al = 90 deg
+be = 90 deg
+ga = 90 deg
diff --git a/files/calc-foms.sh b/files/calc-foms.sh
new file mode 100644
index 0000000..02266a2
--- /dev/null
+++ b/files/calc-foms.sh
@@ -0,0 +1,15 @@
+#!/bin/sh
+
+source /gpfs/cfel/cxi/common/public/cfelsoft-rh7-public/conda-setup.sh
+conda activate cfel_crystallography
+
+set -x
+
+check_hkl merged.hkl --highres=3 -p 5HT2B.cell
+cat shells.dat
+
+compare_hkl merged.hkl1 merged.hkl2 --highres=3 -p 5HT2B.cell --fom=cc
+cat shells.dat
+
+compare_hkl merged.hkl1 merged.hkl2 --highres=3 -p 5HT2B.cell --fom=Rsplit
+cat shells.dat
diff --git a/files/files.lst b/files/files.lst
index aeef2de..51f4288 100644
--- a/files/files.lst
+++ b/files/files.lst
@@ -1,20000 +1,19400 @@
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diff --git a/files/merged.hkl b/files/merged.hkl
new file mode 100644
index 0000000..5a2b32a
--- /dev/null
+++ b/files/merged.hkl
@@ -0,0 +1,46215 @@
+CrystFEL reflection list version 2.0
+Symmetry: mmm
+   h    k    l          I    phase   sigma(I)   nmeas
+   0    0    5      -0.66        -     326.25      31
+   0    0    6    1016.48        -     528.80      57
+   0    0    7    -361.86        -     126.64     106
+   0    0    8     697.52        -     145.49      87
+   0    0    9     -55.39        -      28.42      67
+   0    0   10     975.18        -     178.12      67
+   0    0   11     -16.03        -      23.12      62
+   0    0   12    2472.21        -     324.49      73
+   0    0   13      23.91        -      34.51      81
+   0    0   14    1582.40        -     220.82      79
+   0    0   15       9.05        -      30.59      62
+   0    0   16    1089.03        -     205.55      34
+   0    0   17     -13.24        -      49.22      22
+   0    0   18    3830.44        -     584.94      32
+   0    0   19      64.85        -      69.98      38
+   0    0   20     500.74        -     101.91      41
+   0    0   21     -69.57        -      49.29      35
+   0    0   22    4486.37        -     638.07      23
+   0    0   23    -129.74        -      77.05      14
+   0    0   24    2119.27        -     388.65      17
+   0    0   25      -7.53        -      53.82      15
+   0    0   26     901.17        -     266.36      23
+   0    0   27     -44.45        -      47.50      31
+   0    0   28     906.14        -     164.31      24
+   0    0   29     -38.30        -      49.50      31
+   0    0   30       2.17        -      65.75      30
+   0    0   31    -142.21        -      94.79      31
+   0    0   32    -325.91        -     121.97      19
+   0    0   33    -296.20        -     121.12      23
+   0    0   34    8139.68        -    1552.01      19
+   0    0   35     233.56        -     183.89      15
+   0    0   36    -523.02        -     128.43       8
+   0    0   37    -300.44        -     313.18      11
+   0    0   38     -37.85        -     169.18      20
+   0    0   39     -18.02        -     133.43      18
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+  29   13   25    -126.40        -     139.43       5
+  29   13   26     191.49        -      87.48       3
+  29   13   27     -44.26        -      26.60       2
+  29   15    0     130.44        -      14.83       2
+  29   15    1     -90.36        -      65.64       2
+  29   15    2      25.56        -     132.95       2
+  29   15    3      41.67        -      22.81       4
+  29   15    4     -33.02        -      54.69       6
+  29   15    5     363.40        -     274.24       2
+  29   15    7     -18.76        -      74.07       7
+  29   15    9      86.04        -      70.58       6
+  29   15   10     153.99        -     100.46       3
+  29   15   11    -152.81        -      12.61       2
+  29   15   13      65.78        -      29.88       3
+  29   15   14     374.23        -     227.18       2
+  29   15   16     104.91        -      78.36       2
+  29   15   18     478.60        -     128.53       2
+  29   15   19     -81.48        -      52.20       4
+  29   15   21     -95.26        -      95.29       2
+  29   15   23     -82.58        -     268.19       3
+  29   15   25    -203.78        -     118.56       2
+  29   15   26      12.83        -       4.11       2
+  29   15   28      20.72        -     150.15       3
+  29   17    0    -137.12        -      77.86       3
+  29   17    1      44.19        -      64.25       4
+  29   17    2    -103.62        -      41.65       6
+  29   17    3      20.19        -     142.60       2
+  29   17    4      19.50        -      97.11       2
+  29   17    5      39.25        -      98.19       2
+  29   17   10    -123.33        -      93.59       7
+  29   17   11      45.99        -      37.59       5
+  29   17   13     -24.78        -      28.90       4
+  29   17   16     -39.29        -      84.61       6
+  29   17   17    -134.97        -      95.25       2
+  29   17   18     -22.85        -     104.73       7
+  29   17   19      69.50        -      40.41       2
+  29   17   20     -19.36        -      24.01       3
+  29   17   21     101.27        -      60.82       2
+  29   17   24     249.31        -     263.14       2
+  29   17   26    -304.25        -     203.16       3
+  29   17   27    -353.05        -     328.00       3
+  29   19    0    -113.65        -      93.99       2
+  29   19    1       0.60        -      49.10       3
+  29   19    2      69.58        -     164.34       3
+  29   19    3    -126.06        -     124.91       2
+  29   19    4     -79.94        -      63.32       3
+  29   19    5      86.13        -     128.44       3
+  29   19    7      42.68        -      70.03       5
+  29   19    8     110.40        -      48.52       5
+  29   19    9     121.76        -     100.37       5
+  29   19   10    -293.78        -     219.42       2
+  29   19   11    -286.66        -     115.45       2
+  29   19   13     119.88        -     192.09       3
+  29   19   14      33.79        -      23.01       2
+  29   19   15      18.01        -      92.00       3
+  29   19   16     -46.49        -      32.25       2
+  29   19   17     -65.33        -      48.31       2
+  29   19   18      13.62        -      43.38       3
+  29   19   19    -457.70        -     280.27       3
+  29   19   20     399.65        -     122.04       3
+  29   19   21      82.27        -     167.70       4
+  29   19   22    -124.01        -     122.99       5
+  29   19   23    -279.20        -     125.85       3
+  29   19   24     346.06        -     153.42       2
+  29   19   25    -192.12        -     140.33       2
+  29   19   26      37.49        -      36.96       2
+  29   21    0    -331.34        -      62.17       2
+  29   21    1     160.28        -      41.17       2
+  29   21    2     -32.03        -      75.97       2
+  29   21    6     -82.51        -      17.01       2
+  29   21    7     -87.57        -      46.25       2
+  29   21   10     208.03        -     126.32       4
+  29   21   11    -194.86        -     133.73       2
+  29   21   12     -63.89        -      45.38       2
+  29   21   13     -36.54        -      27.80       2
+  29   21   16    -112.91        -     122.76       4
+  29   21   19     -74.20        -     158.87       3
+  29   21   25      -1.11        -      64.70       2
+  29   23    1      40.98        -      66.16       3
+  29   23    2       8.41        -      89.99       5
+  29   23    4     -42.58        -      23.02       2
+  29   23    6      33.99        -      74.72       2
+  29   23    8      64.28        -      21.12       2
+  29   27    3     305.18        -     183.02       2
+  30    0    2     250.21        -     360.12       5
+  30    0    4     -14.51        -      44.49       2
+  30    0    9    -158.82        -      70.89       2
+  30    0   11      71.69        -      54.31       3
+  30    0   12     366.44        -     240.00       3
+  30    0   13    -180.65        -     245.66       2
+  30    0   17      94.08        -      68.49       2
+  30    0   18     -57.41        -      20.96       2
+  30    0   27    -518.84        -     320.80       2
+  30    2    1     -94.46        -      57.05       4
+  30    2    2      35.42        -      82.78       7
+  30    2    3    -365.56        -     209.37       4
+  30    2    4    -156.11        -     110.92       3
+  30    2    5      38.42        -     112.93       4
+  30    2    6      32.77        -     105.57       5
+  30    2    7      22.73        -      19.06       3
+  30    2    8    -125.37        -     108.74       3
+  30    2    9     -48.36        -      55.59       5
+  30    2   10     111.92        -     112.40       3
+  30    2   11    -116.13        -      31.71       2
+  30    2   13      -2.51        -      40.53       5
+  30    2   15    -108.70        -      95.26       4
+  30    2   16      40.55        -      58.36       4
+  30    2   17     655.72        -     396.92       4
+  30    2   18      62.77        -      84.98       2
+  30    2   19     207.44        -      10.91       2
+  30    2   20      24.76        -      41.50       3
+  30    2   21      33.40        -      33.88       4
+  30    2   23     -81.70        -      76.65       3
+  30    2   24     -34.88        -      64.08       2
+  30    2   26    -350.77        -     357.81       2
+  30    2   27     111.74        -      79.94       4
+  30    4    0    -251.84        -     117.42       3
+  30    4    1    -158.29        -       5.58       2
+  30    4    2     121.43        -      79.76       2
+  30    4    3    -234.00        -     198.12       3
+  30    4    4     -90.26        -      54.22       3
+  30    4    5      45.22        -      28.82       2
+  30    4    6     122.15        -     138.44       3
+  30    4    7     -62.79        -      91.11       5
+  30    4    8    -276.17        -     231.59       4
+  30    4    9      91.96        -      74.93       2
+  30    4   11     -25.12        -      72.43       4
+  30    4   14     239.96        -     197.78       5
+  30    4   15      82.05        -     135.66       4
+  30    4   16     175.37        -      48.65       3
+  30    4   17      -1.57        -      67.24       3
+  30    4   18    -118.02        -      71.73       2
+  30    4   21     -72.61        -      13.22       4
+  30    4   23      87.03        -      79.49       2
+  30    4   27     -26.88        -      24.29       2
+  30    6    1     -87.82        -      34.79       3
+  30    6    2    -175.19        -      13.36       2
+  30    6    3     -38.75        -     111.10       4
+  30    6    4      65.55        -      53.31       3
+  30    6    5     -57.16        -     219.67       4
+  30    6    6    -545.86        -     464.06       3
+  30    6    7      68.32        -      32.50       2
+  30    6    8     -32.15        -      44.42       2
+  30    6   10      13.46        -       5.81       2
+  30    6   11      47.50        -     124.86       5
+  30    6   12      -6.24        -      50.34       4
+  30    6   13     -64.61        -     132.46       3
+  30    6   14    -290.04        -     158.31       4
+  30    6   15      58.17        -      29.60       3
+  30    6   16      61.45        -      32.93       3
+  30    6   24    -320.44        -     205.92       2
+  30    6   29     442.38        -      96.00       2
+  30    8    0     -93.42        -      30.02       4
+  30    8    1      21.11        -      40.59       2
+  30    8    2    -141.40        -     182.91       6
+  30    8    3      89.22        -     160.48       2
+  30    8    4    -253.63        -      43.35       2
+  30    8    5     -25.20        -     116.32       7
+  30    8    6    -150.04        -     122.28       3
+  30    8    8      11.38        -      41.64       5
+  30    8   10      64.56        -      76.45       3
+  30    8   11    -309.15        -     365.88       2
+  30    8   13     134.88        -     121.42       2
+  30    8   14      86.20        -      30.16       5
+  30    8   15     -21.39        -     116.16       3
+  30    8   16   -1117.01        -     787.90       2
+  30    8   17    -105.76        -      57.90       2
+  30    8   18     147.54        -      67.89       2
+  30    8   20     133.24        -      98.11       5
+  30    8   23     -88.21        -      75.81       2
+  30    8   24      65.20        -     107.46       4
+  30    8   26     -93.01        -     180.18       2
+  30    8   30      10.77        -      48.67       2
+  30   10    3     358.75        -     332.38       6
+  30   10    5     -38.33        -      30.05       3
+  30   10    6       1.46        -      21.24       4
+  30   10    7     149.92        -      15.59       2
+  30   10    9     108.64        -     107.33       2
+  30   10   10     -49.63        -      64.96       3
+  30   10   12     -29.94        -      41.79       4
+  30   10   14      -3.58        -     126.41       4
+  30   10   16     146.01        -     123.72       3
+  30   10   17      61.48        -     200.91       3
+  30   10   18      78.53        -     117.40       3
+  30   10   19     -68.68        -      56.97       4
+  30   10   22     116.44        -      72.24       2
+  30   10   23     -17.46        -      22.72       2
+  30   12    1    -112.90        -       4.25       2
+  30   12    2    -235.56        -     225.74       3
+  30   12    3     207.40        -     112.83       4
+  30   12    4    -945.72        -     708.64       3
+  30   12    7    -182.60        -     134.37       2
+  30   12    8      21.14        -      66.04       3
+  30   12    9     173.29        -     163.95       3
+  30   12   10     161.65        -     159.21       3
+  30   12   11     -18.26        -      28.68       2
+  30   12   13     309.05        -      88.93       4
+  30   12   14    -110.08        -      51.52       2
+  30   12   16      37.86        -      33.40       2
+  30   12   17      -3.07        -      49.53       2
+  30   12   18      44.54        -     337.60       3
+  30   12   20       1.96        -      54.00       2
+  30   12   25     -12.69        -      31.21       3
+  30   12   28     -56.53        -      65.07       2
+  30   14    1     106.02        -      12.70       2
+  30   14    4      22.45        -      48.18       3
+  30   14    5       4.59        -      67.98       3
+  30   14    7     103.36        -      81.03       4
+  30   14   11     -94.30        -      17.48       2
+  30   14   13    -127.11        -      94.07       3
+  30   14   14      -3.94        -      23.42       2
+  30   14   15     -62.28        -      66.77       3
+  30   14   16     108.01        -      33.12       3
+  30   14   17    -135.83        -     197.54       3
+  30   14   19     165.60        -      63.73       2
+  30   14   21      -0.08        -     141.63       2
+  30   16    5      73.21        -      61.71       3
+  30   16    6      10.64        -      82.39       2
+  30   16    7      29.04        -      78.32       4
+  30   16    8      84.96        -      59.20       2
+  30   16   10    -244.16        -     102.62       2
+  30   16   12      94.76        -      64.05       2
+  30   16   18      16.59        -      62.52       2
+  30   18    2     159.96        -      84.52       3
+  30   18    3     -67.03        -      61.91       2
+  30   18    7     152.91        -     113.54       3
+  30   18    8    -198.71        -     153.61       2
+  30   18   10     220.33        -     140.47       5
+  30   18   11      54.93        -      55.31       2
+  30   18   13      95.23        -     140.45       3
+  30   20    2    -229.35        -     221.01       2
+  30   20    3      -3.86        -      16.45       2
+  30   20    5     349.54        -     229.41       2
+  30   20    7     392.46        -     211.31       3
+  30   20   12     -77.17        -      27.13       2
+  31    1    0      55.67        -      11.59       2
+  31    1    4      47.30        -      85.71       3
+  31    1    6     359.83        -     334.39       3
+  31    1   10     107.78        -     201.55       3
+  31    1   12      67.87        -      41.56       3
+  31    1   13     120.28        -      88.20       2
+  31    3    1      -1.89        -      33.96       4
+  31    3    2      -2.33        -      67.13       3
+  31    3    3      58.76        -      47.06       4
+  31    3    4     -58.57        -      47.40       4
+  31    3    5    -721.07        -     542.00       2
+  31    3    8     174.90        -      77.92       3
+  31    3    9      43.44        -      26.98       4
+  31    3   13     104.12        -     113.14       2
+  31    3   16    -495.32        -     289.11       2
+  31    3   19     -79.06        -      55.45       4
+  31    3   21      13.47        -      15.05       2
+  31    5    1    -135.65        -      51.61       5
+  31    5    5      75.20        -     108.58       5
+  31    5    6    -122.02        -     116.96       2
+  31    5    7     -22.95        -      51.22       5
+  31    5    9      26.58        -      52.09       2
+  31    5   10      29.59        -      74.75       2
+  31    5   13    -201.04        -     136.49       2
+  31    5   15      74.63        -     104.92       4
+  31    5   16      45.67        -      62.17       2
+  31    5   19    -143.12        -      62.27       2
+  31    7    2      42.09        -       7.94       2
+  31    7    3     -63.26        -      65.63       2
+  31    7    5     -87.64        -     104.62       3
+  31    7    8     -37.68        -      61.68       3
+  31    7    9      19.51        -      30.88       2
+  31    7   10      58.21        -     127.26       3
+  31    7   12       7.28        -      19.61       4
+  31    7   16     100.54        -      82.66       2
+  31    9    1     -30.81        -      10.42       2
+  31    9    4    -155.64        -      39.00       2
+  31    9    8     -60.97        -      23.53       2
+  31    9   11      52.47        -      61.04       3
+  31    9   17      62.35        -      53.68       2
+  31    9   18    -284.74        -     250.23       2
+  31   11    1    -377.03        -     381.81       2
+  31   11    7     -33.87        -      61.89       2
+  31   11   10      87.13        -      47.06       2
+  31   15    0     -94.59        -      82.29       2
+  31   15    4     178.38        -      57.51       2
+  32    2    5    -211.59        -     130.50       2
+  32    4    7      72.46        -      10.34       2
+End of reflections
+Generated by CrystFEL 0.8.0+1ccb8c35
+partialator -i cell.stream -o merged.hkl --model=unity --iterations=1 -y mmm --max-adu=7000
+Audit information from stream:
+Generated by CrystFEL 0.8.0+1ccb8c35
+indexamajig -i files.lst -o cell.stream -j 64 -g 5HT2B-Liu-2013.geom --peaks=peakfinder8 --threshold=800 --min-pix-count=1 --min-snr=3 -p 5HT2B.cell --indexing=xgandalf,mosflm
+Indexing methods selected: xgandalf,mosflm
diff --git a/files/merged.hkl1 b/files/merged.hkl1
new file mode 100644
index 0000000..271a6c1
--- /dev/null
+++ b/files/merged.hkl1
@@ -0,0 +1,42842 @@
+CrystFEL reflection list version 2.0
+Symmetry: mmm
+   h    k    l          I    phase   sigma(I)   nmeas
+   0    0    5     393.14        -     523.62      13
+   0    0    6    1303.20        -     733.75      34
+   0    0    7    -196.57        -     185.58      56
+   0    0    8     688.23        -     165.02      47
+   0    0    9     -72.69        -      43.31      35
+   0    0   10     932.05        -     239.27      31
+   0    0   11      -9.40        -      34.21      33
+   0    0   12    2715.00        -     459.74      44
+   0    0   13      93.77        -      52.11      44
+   0    0   14    1326.71        -     297.55      40
+   0    0   15      31.50        -      49.23      31
+   0    0   16     740.73        -     131.20      18
+   0    0   17     -30.50        -      57.55      11
+   0    0   18    4094.91        -     675.22      17
+   0    0   19     247.76        -     179.95      13
+   0    0   20     451.86        -     164.81      16
+   0    0   21     -88.17        -      53.04      17
+   0    0   22    4407.77        -    1028.42      11
+   0    0   23     -17.51        -      73.84       9
+   0    0   24    2378.08        -     500.16      10
+   0    0   25     -35.30        -      49.27       5
+   0    0   26    1079.64        -     443.62      13
+   0    0   27       1.09        -      68.11      16
+   0    0   28     927.45        -     199.80      16
+   0    0   29     -19.32        -      63.50      19
+   0    0   30     -54.92        -      77.32      17
+   0    0   31    -206.87        -     115.74      17
+   0    0   32    -456.84        -     175.93       9
+   0    0   33    -348.56        -     178.18      12
+   0    0   34    8048.79        -    2342.60       9
+   0    0   35     664.14        -     264.64       7
+   0    0   36    -536.39        -     101.21       2
+   0    0   37    -360.85        -     737.36       4
+   0    0   38     -81.78        -     346.37       9
+   0    0   39     162.13        -     244.18       7
+   0    0   40    1171.06        -     359.60      11
+   0    0   41      99.91        -     162.79       6
+   0    0   42     451.17        -     359.47       6
+   0    0   43    -535.48        -      63.34       3
+   0    0   44     855.68        -     331.74       7
+   0    0   45     120.84        -      28.34       3
+   0    0   46    1824.46        -     611.08       4
+   0    0   47    -158.62        -     181.76       5
+   0    0   48     329.39        -     193.49       8
+   0    0   49       7.87        -     129.70       7
+   0    0   50      66.71        -     126.92       5
+   0    0   51    -291.20        -     198.81       7
+   0    0   52      92.74        -     168.18       3
+   0    0   53     159.04        -     157.08       3
+   0    0   54    -162.72        -      88.60       5
+   0    0   55     237.38        -      35.51       2
+   0    0   56     -29.14        -      90.04       4
+   0    0   57    -138.49        -      69.50       2
+   0    0   58     114.96        -     133.05       3
+   0    0   59     -12.19        -     102.37       8
+   0    0   60     -46.50        -      66.20       2
+   0    0   61     -24.89        -     111.15       6
+   0    0   62      87.25        -      86.25       8
+   0    0   63     -62.14        -     172.41       5
+   0    0   64     -49.02        -     154.39       9
+   0    0   65    -262.64        -     121.05       4
+   0    0   66     253.26        -      79.13       4
+   0    0   67     -76.96        -      88.85       4
+   0    0   68      97.50        -      10.87       2
+   0    0   69      -0.79        -      91.40       5
+   0    0   70     147.67        -     102.91       6
+   0    0   72      61.65        -      72.70       2
+   0    0   73      44.05        -      31.15       2
+   0    0   74      -2.71        -      45.79       2
+   0    2    4      59.89        -     779.46      13
+   0    2    5     972.53        -     415.02      70
+   0    2    6    2306.95        -     400.64      82
+   0    2    7    1627.29        -     307.00      79
+   0    2    8    5466.02        -     739.26      44
+   0    2    9     902.92        -     139.02      83
+   0    2   10    2161.91        -     291.63      68
+   0    2   11     496.84        -      67.70      79
+   0    2   12    4409.74        -     639.35      42
+   0    2   13    2553.41        -     385.33      64
+   0    2   14     158.55        -      81.21      63
+   0    2   15      76.10        -      33.30      58
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+  28   14   23    -960.93        -     491.10       2
+  28   14   25      90.92        -      35.48       3
+  28   14   26    -113.07        -      85.58       2
+  28   14   28    -222.82        -      41.57       2
+  28   14   29     328.33        -     188.17       3
+  28   14   32     -10.62        -      75.47       2
+  28   14   34     433.60        -     228.09       2
+  28   14   36      61.68        -      18.71       2
+  28   16    1     195.77        -      25.11       2
+  28   16    4     -33.99        -      46.16       3
+  28   16    5    -175.37        -     139.52       2
+  28   16    6    -261.62        -     234.29       2
+  28   16    7    -973.23        -     288.63       3
+  28   16    8     -68.14        -     177.27       3
+  28   16   11    -245.76        -     104.96       2
+  28   16   13     749.29        -     765.30       2
+  28   16   14     132.71        -      43.81       5
+  28   16   15    -269.45        -      84.36       2
+  28   16   17    -167.72        -     287.96       4
+  28   16   20     -59.90        -     150.56       3
+  28   16   21     269.38        -      81.51       2
+  28   16   23      95.88        -      80.63       3
+  28   16   24     -97.66        -      33.96       3
+  28   16   25      33.35        -      64.67       2
+  28   16   27      56.01        -      26.66       3
+  28   16   29      68.11        -     208.62       4
+  28   16   34     327.69        -     296.81       2
+  28   18    3    -730.97        -      91.07       2
+  28   18    4     -96.79        -     142.94       2
+  28   18    5      92.30        -      32.18       2
+  28   18    6      74.73        -      57.01       3
+  28   18    7     -40.90        -      71.65       2
+  28   18    8     -73.42        -     124.91       4
+  28   18    9     352.75        -     360.61       2
+  28   18   10     -39.48        -      38.00       4
+  28   18   11    -112.20        -      30.22       2
+  28   18   12    -195.08        -      92.80       2
+  28   18   13     592.19        -     508.42       3
+  28   18   16    -158.65        -      30.56       2
+  28   18   19      87.33        -     101.45       5
+  28   18   20    -106.31        -      49.10       2
+  28   18   23     119.98        -     155.97       4
+  28   18   29     -85.88        -      44.10       3
+  28   18   30     201.86        -      80.02       2
+  28   20    2     -43.49        -      64.58       2
+  28   20    3      30.87        -      43.03       2
+  28   20    6      32.39        -     102.14       2
+  28   20    9     201.84        -     153.36       3
+  28   20   10     139.14        -      99.96       2
+  28   20   12       1.65        -      51.78       5
+  28   20   13     401.68        -     280.34       2
+  28   20   14     107.06        -      53.68       2
+  28   20   16    -187.12        -     208.46       2
+  28   20   17      21.62        -      76.93       2
+  28   20   18      60.41        -      79.74       5
+  28   20   19    -221.97        -     225.35       2
+  28   20   23     314.50        -      52.80       2
+  28   20   30       3.82        -      98.19       2
+  28   22    0    -160.14        -     174.42       2
+  28   22    2      92.73        -      31.52       2
+  28   22    3      22.27        -     137.76       3
+  28   22    6      87.62        -     184.37       2
+  28   22    7      10.27        -      22.60       2
+  28   22    9     -17.17        -      98.22       4
+  28   22   10    -340.95        -     233.63       2
+  28   22   11     -48.65        -      30.16       3
+  28   22   13     146.92        -     115.92       2
+  28   22   19      97.25        -      24.52       2
+  28   22   20     161.42        -     102.50       2
+  28   22   21      88.06        -     121.08       3
+  28   22   26     126.89        -      53.95       3
+  28   22   28     -20.21        -      18.84       3
+  28   24    3      23.23        -      97.34       2
+  28   24    4    -101.10        -      35.14       2
+  28   24    6     226.52        -     179.24       3
+  28   24    7      67.45        -      50.02       3
+  28   24    8     208.37        -     246.15       3
+  28   24    9      14.94        -     109.07       3
+  28   24   11     241.69        -     185.13       2
+  28   24   12    -109.31        -     119.71       4
+  28   24   13    -638.18        -     615.90       4
+  28   24   15     -20.98        -       6.53       2
+  28   24   19     -96.85        -      52.81       2
+  28   24   20    -531.25        -     523.54       3
+  28   26    5      -8.44        -     588.58       2
+  28   26    7     -51.60        -       5.54       2
+  28   26    8     -41.16        -      86.36       3
+  28   26    9    -855.67        -     503.00       2
+  28   26   12    -400.13        -     163.96       2
+  28   26   13     -54.55        -      24.83       2
+  28   26   17    -263.24        -      10.69       2
+  28   28    3    -157.13        -      63.45       2
+  28   28   11     188.78        -      25.19       3
+  29    1    1     102.48        -      62.03       3
+  29    1    3     -19.47        -      44.23       2
+  29    1    5      51.10        -      20.98       6
+  29    1    6      -4.49        -      56.52       2
+  29    1    7    -118.73        -      99.47       4
+  29    1    8     113.30        -      76.31       3
+  29    1    9    -192.16        -     164.98       3
+  29    1   11     -16.54        -      40.00       6
+  29    1   12     255.01        -       2.95       2
+  29    1   13     358.16        -     121.06       3
+  29    1   15    -249.46        -     177.69       3
+  29    1   16      48.88        -     118.33       6
+  29    1   17     119.25        -      70.57       5
+  29    1   20     206.60        -      34.15       2
+  29    1   21     -96.11        -      11.37       2
+  29    1   22     -10.46        -      25.98       2
+  29    1   23     -98.57        -     100.54       3
+  29    1   27     -19.73        -       3.37       2
+  29    3    0      50.48        -     124.83       3
+  29    3    1      89.17        -     125.11       3
+  29    3    3     -44.18        -      65.37       2
+  29    3    5      32.09        -      17.94       2
+  29    3    7     -69.52        -      37.00       3
+  29    3    8     156.37        -      85.11       2
+  29    3    9      91.94        -     103.99       4
+  29    3   11     239.87        -     141.21       3
+  29    3   12      81.84        -     141.77       2
+  29    3   14    -780.35        -     409.48       2
+  29    3   15      93.71        -      67.92       2
+  29    3   16    -111.79        -      29.27       5
+  29    3   17    -239.67        -      24.45       2
+  29    3   20     -47.52        -      91.59       3
+  29    5    1       1.17        -      86.10       3
+  29    5    2     -71.84        -       3.94       2
+  29    5    3    -617.78        -     216.98       2
+  29    5    4      82.28        -      74.90       4
+  29    5    7    -123.08        -     155.69       5
+  29    5    8     188.74        -      82.20       2
+  29    5   10      86.39        -     185.30       5
+  29    5   11      98.91        -      18.37       3
+  29    5   12    -210.44        -     159.56       3
+  29    5   14    -126.29        -     138.73       3
+  29    5   15     -18.64        -      86.81       6
+  29    5   16     479.19        -     392.24       5
+  29    5   19     -54.05        -      28.63       4
+  29    5   20     345.31        -     263.99       2
+  29    5   22     -43.12        -      48.75       8
+  29    5   23     210.20        -     185.23       3
+  29    5   24    -127.15        -      74.62       4
+  29    5   25      -9.57        -      27.86       4
+  29    5   27     -32.89        -      11.56       3
+  29    7    1    -310.36        -     103.93       3
+  29    7    2    -330.27        -      48.33       2
+  29    7    4     -31.90        -      55.02       3
+  29    7    5    -145.79        -     250.60       3
+  29    7    6     176.77        -     320.97       2
+  29    7    8      13.98        -      24.86       3
+  29    7    9     -48.89        -     170.84       6
+  29    7   13      37.92        -     105.75       2
+  29    7   15     -66.38        -      55.45       3
+  29    7   16      27.85        -      19.80       4
+  29    7   17    -660.81        -     568.20       5
+  29    7   18      44.28        -     177.81       4
+  29    7   19     440.75        -     363.16       2
+  29    7   21     415.46        -     236.55       2
+  29    7   25      42.45        -      14.13       3
+  29    7   26     281.70        -     197.03       2
+  29    7   32     464.08        -     453.38       2
+  29    9    1     272.86        -     328.38       2
+  29    9    2      98.13        -      52.08       5
+  29    9    5     -95.31        -      65.32       4
+  29    9    7    -199.66        -     103.76       2
+  29    9    8     -53.76        -      93.18       4
+  29    9    9      27.10        -      30.03       4
+  29    9   10     -38.74        -     143.64       3
+  29    9   11      27.00        -      10.07       2
+  29    9   13     145.07        -     152.88       3
+  29    9   14   -1095.15        -     486.57       2
+  29    9   15    -293.86        -      23.80       2
+  29    9   16      40.19        -      19.09       2
+  29    9   17     -11.99        -      44.69       5
+  29    9   18     -56.56        -      34.25       3
+  29    9   22      96.41        -      82.56       2
+  29    9   23    -142.04        -     105.29       3
+  29    9   24     -57.22        -     104.70       4
+  29   11    2     152.62        -     128.44       2
+  29   11    3     396.87        -     372.18       3
+  29   11    7     -32.65        -       6.95       2
+  29   11   12       6.33        -      40.29       3
+  29   11   13     -21.14        -      80.92       5
+  29   11   15    -221.86        -      94.31       5
+  29   11   19     142.78        -      25.09       3
+  29   11   21     -53.97        -      32.20       2
+  29   11   22     186.30        -     250.86       4
+  29   11   24     -14.31        -      88.93       2
+  29   13    1      41.51        -     332.98       2
+  29   13    6     -17.16        -     124.20       4
+  29   13   12      34.84        -      62.46       3
+  29   13   13     237.55        -      76.83       5
+  29   13   15      29.72        -      16.74       2
+  29   13   16     399.00        -     341.19       2
+  29   13   18     -70.87        -      67.42       2
+  29   13   21      14.59        -      51.62       2
+  29   13   22     -88.72        -      71.87       2
+  29   13   23    -336.58        -     263.26       2
+  29   15    0     130.44        -      14.83       2
+  29   15    4     -34.33        -       5.66       2
+  29   15    7    -108.34        -     106.17       4
+  29   15   10     122.79        -     145.77       2
+  29   15   16     104.91        -      78.36       2
+  29   15   19     -81.48        -      52.20       4
+  29   15   21     -95.26        -      95.29       2
+  29   15   23     242.74        -      55.46       2
+  29   17    1      71.91        -     116.14       2
+  29   17    2    -119.48        -      46.86       5
+  29   17   10    -182.84        -     121.10       5
+  29   17   13      -8.27        -      33.49       3
+  29   17   16     -80.24        -     121.05       4
+  29   17   18    -125.99        -     203.03       3
+  29   17   26    -304.25        -     203.16       3
+  29   19    4     -42.73        -      83.33       2
+  29   19    7      33.20        -     108.15       3
+  29   19    8     140.11        -      72.84       3
+  29   19    9     199.71        -      12.51       2
+  29   19   18     -17.93        -      52.35       2
+  29   19   19    -605.14        -     379.66       2
+  29   19   22      42.72        -      78.02       3
+  29   21   10     267.74        -     240.26       2
+  29   21   11    -194.86        -     133.73       2
+  29   21   13     -36.54        -      27.80       2
+  29   21   16    -129.49        -     162.56       3
+  29   23    2       9.50        -      71.41       2
+  29   23    6      33.99        -      74.72       2
+  29   23    8      64.28        -      21.12       2
+  30    0    2     397.50        -     418.95       4
+  30    0   11     134.70        -      26.09       2
+  30    0   12     366.44        -     240.00       3
+  30    0   18     -57.41        -      20.96       2
+  30    2    1     -40.47        -      70.18       2
+  30    2    2      80.22        -     136.61       4
+  30    2    3    -368.11        -     279.15       3
+  30    2    5     103.56        -     130.44       3
+  30    2    6      -5.28        -      98.09       2
+  30    2    8    -243.74        -      74.75       2
+  30    2    9      42.86        -      50.33       2
+  30    2   13     -33.43        -      28.87       2
+  30    2   17     237.44        -     216.34       3
+  30    2   19     207.44        -      10.91       2
+  30    2   20      24.76        -      41.50       3
+  30    2   21      56.49        -      36.47       3
+  30    2   26    -350.77        -     357.81       2
+  30    2   27      23.15        -      29.92       3
+  30    4    1    -158.29        -       5.58       2
+  30    4    6     122.15        -     138.44       3
+  30    4    7      40.56        -      14.98       2
+  30    4   15      82.05        -     135.66       4
+  30    4   16     198.04        -      67.49       2
+  30    4   17      -1.57        -      67.24       3
+  30    4   21     -88.73        -      13.51       2
+  30    6    1     -45.21        -       1.05       2
+  30    6    3      94.02        -     169.96       2
+  30    6    5    -330.91        -     106.76       2
+  30    6   11     195.13        -     270.79       2
+  30    6   12     -29.15        -      61.68       3
+  30    6   13     -64.61        -     132.46       3
+  30    6   15      58.17        -      29.60       3
+  30    6   16      61.45        -      32.93       3
+  30    8    2     105.27        -      83.93       3
+  30    8    5    -144.19        -     120.56       5
+  30    8    6    -201.16        -     172.40       2
+  30    8   10     -10.01        -      69.35       2
+  30    8   20     -47.77        -      88.89       2
+  30   10    3     241.58        -      80.22       2
+  30   10   10     -71.76        -      93.59       2
+  30   10   12     -44.92        -      52.97       3
+  30   10   16       0.89        -      53.36       2
+  30   10   17      61.48        -     200.91       3
+  30   10   18      78.53        -     117.40       3
+  30   10   19      24.87        -      13.31       2
+  30   10   22     116.44        -      72.24       2
+  30   12    2      21.36        -     125.09       2
+  30   12    4     -78.40        -      38.94       2
+  30   12   11     -18.26        -      28.68       2
+  30   12   13     473.01        -       3.14       2
+  30   12   16      37.86        -      33.40       2
+  30   12   17      -3.07        -      49.53       2
+  30   14    4      70.15        -      42.54       2
+  30   14    7      -1.06        -      22.44       2
+  30   14   13    -127.11        -      94.07       3
+  30   14   15      14.32        -      35.11       2
+  30   14   21      -0.08        -     141.63       2
+  30   16    6      10.64        -      82.39       2
+  30   16    7     -29.74        -      79.36       3
+  30   16    8      84.96        -      59.20       2
+  30   16   18      16.59        -      62.52       2
+  30   18    7     216.00        -     151.78       2
+  30   20    7     138.86        -      63.24       2
+  31    1    6     -49.68        -       6.33       2
+  31    1   13     120.28        -      88.20       2
+  31    3    1     -33.64        -      26.57       3
+  31    3    2      31.19        -      91.94       2
+  31    3    3     -27.35        -       3.41       2
+  31    3    4    -131.43        -      58.61       2
+  31    3    5    -721.07        -     542.00       2
+  31    3    9      84.73        -      29.65       2
+  31    3   19     -79.06        -      55.45       4
+  31    3   21      13.47        -      15.05       2
+  31    5    1    -253.53        -      67.93       2
+  31    5    5      81.90        -     180.87       3
+  31    5   13    -201.04        -     136.49       2
+  31    5   15     124.60        -     201.24       2
+  31    7    8     -95.67        -      59.29       2
+  31    7   12      29.41        -       8.02       2
+  31    7   16     100.54        -      82.66       2
+  31    9    4    -155.64        -      39.00       2
+  31    9   11      13.60        -      78.22       2
+  31   11    1    -377.03        -     381.81       2
+  32    2    5    -211.59        -     130.50       2
+End of reflections
diff --git a/files/merged.hkl2 b/files/merged.hkl2
new file mode 100644
index 0000000..83662e9
--- /dev/null
+++ b/files/merged.hkl2
@@ -0,0 +1,42902 @@
+CrystFEL reflection list version 2.0
+Symmetry: mmm
+   h    k    l          I    phase   sigma(I)   nmeas
+   0    0    5    -285.08        -     402.45      18
+   0    0    6     592.64        -     726.51      23
+   0    0    7    -546.99        -     166.09      50
+   0    0    8     708.44        -     250.07      40
+   0    0    9     -36.47        -      35.69      32
+   0    0   10    1012.31        -     259.55      36
+   0    0   11     -23.58        -      30.40      29
+   0    0   12    2103.84        -     415.81      29
+   0    0   13     -59.16        -      39.06      37
+   0    0   14    1844.65        -     321.66      39
+   0    0   15     -13.40        -      35.88      31
+   0    0   16    1480.87        -     388.43      16
+   0    0   17       4.02        -      79.52      11
+   0    0   18    3530.72        -     979.96      15
+   0    0   19     -30.27        -      38.75      25
+   0    0   20     532.03        -     129.25      25
+   0    0   21     -52.00        -      81.50      18
+   0    0   22    4558.42        -     778.47      12
+   0    0   23    -331.77        -     127.18       5
+   0    0   24    1749.54        -     589.20       7
+   0    0   25       6.36        -      76.50      10
+   0    0   26     669.17        -     182.25      10
+   0    0   27     -93.03        -      63.68      15
+   0    0   28     863.54        -     288.03       8
+   0    0   29     -68.35        -      78.22      12
+   0    0   30      76.83        -     109.74      13
+   0    0   31     -63.70        -     153.28      14
+   0    0   32    -208.07        -     160.33      10
+   0    0   33    -239.08        -     160.58      11
+   0    0   34    8221.49        -    2061.32      10
+   0    0   35    -143.20        -     165.05       8
+   0    0   36    -518.56        -     167.85       6
+   0    0   37    -265.93        -     253.38       7
+   0    0   38      -1.92        -     118.50      11
+   0    0   39    -132.66        -     143.01      11
+   0    0   40     626.15        -     535.62       7
+   0    0   41     217.37        -     210.67       4
+   0    0   42      64.29        -     293.04       2
+   0    0   43     134.06        -     179.28      10
+   0    0   44     460.70        -     171.97      10
+   0    0   45    -232.02        -     139.37       3
+   0    0   46    1920.79        -     762.35       5
+   0    0   47     -14.55        -     112.51       8
+   0    0   48       6.73        -     102.95      11
+   0    0   49      10.95        -     123.68       8
+   0    0   50     230.80        -     160.19       4
+   0    0   51     300.98        -      58.75       4
+   0    0   52     149.76        -     119.13       5
+   0    0   53    -176.47        -     203.85       6
+   0    0   54     -57.15        -      66.56       5
+   0    0   55    -206.43        -     244.39       4
+   0    0   56     -75.42        -      95.37       9
+   0    0   57      28.77        -      63.92       6
+   0    0   58     122.84        -     120.85       4
+   0    0   59      83.38        -      91.48       9
+   0    0   60     -88.27        -     132.24       5
+   0    0   61     -19.19        -      73.16       7
+   0    0   62      13.15        -      89.31       5
+   0    0   63      97.71        -      98.90       7
+   0    0   64    -109.27        -      27.95       4
+   0    0   65    -156.75        -      43.96       4
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+  31    3    4      14.29        -      15.54       2
+  31    3    8     254.68        -      64.14       2
+  31    3    9       2.15        -      18.08       2
+  31    3   16    -495.32        -     289.11       2
+  31    5    1     -57.07        -      14.21       3
+  31    5    5      65.14        -       0.81       2
+  31    5    7     -22.95        -      51.22       5
+  31    5   15      24.66        -      32.23       2
+  31    7    2      42.09        -       7.94       2
+  31    7    3     -63.26        -      65.63       2
+  31    7    5     -87.64        -     104.62       3
+  31    7   10     -45.93        -     142.02       2
+  31    7   12     -14.85        -      31.38       2
+  31    9    1     -30.81        -      10.42       2
+  31    9    8     -60.97        -      23.53       2
+  31   11   10      87.13        -      47.06       2
+End of reflections
diff --git a/files/run-cell.sh b/files/run-cell.sh
new file mode 100644
index 0000000..d4e48fc
--- /dev/null
+++ b/files/run-cell.sh
@@ -0,0 +1,18 @@
+#!/bin/sh
+#SBATCH --partition=maxwell,cfel
+#SBATCH --time=24:00:00
+#SBATCH --nodes=1
+#SBATCH --job-name  5HT2B-all
+#SBATCH --output    5HT2B-all-%N-%j.out
+#SBATCH --error     5HT2B-all-%N-%j.err
+#SBATCH --mail-type FAIL
+#SBATCH --mail-user thomas.white@desy.de
+
+#source /gpfs/cfel/cxi/common/cfelsoft-rh7/setup.sh
+#module load crystallography/latest
+#export PATH=/install/bin:$PATH
+
+source /gpfs/cfel/cxi/common/public/cfelsoft-rh7-public/conda-setup.sh
+conda activate cfel_crystallography
+
+indexamajig -i files.lst -o cell.stream -j `nproc` -g 5HT2B-Liu-2013.geom --peaks=peakfinder8 --threshold=800 --min-pix-count=1 --min-snr=3 -p 5HT2B.cell --indexing=xgandalf,mosflm
diff --git a/files/run-nocell.sh b/files/run-nocell.sh
new file mode 100644
index 0000000..7b778e1
--- /dev/null
+++ b/files/run-nocell.sh
@@ -0,0 +1,18 @@
+#!/bin/sh
+#SBATCH --partition=maxwell,cfel
+#SBATCH --time=24:00:00
+#SBATCH --nodes=1
+#SBATCH --job-name  5HT2B-all
+#SBATCH --output    5HT2B-all-%N-%j.out
+#SBATCH --error     5HT2B-all-%N-%j.err
+#SBATCH --mail-type FAIL
+#SBATCH --mail-user thomas.white@desy.de
+
+#source /gpfs/cfel/cxi/common/cfelsoft-rh7/setup.sh
+#module load crystallography/latest
+#export PATH=/install/bin:$PATH
+
+source /gpfs/cfel/cxi/common/public/cfelsoft-rh7-public/conda-setup.sh
+conda activate cfel_crystallography
+
+indexamajig -i files.lst -o nocell.stream -j `nproc` -g 5HT2B-Liu-2013.geom --peaks=peakfinder8 --threshold=800 --min-pix-count=1 --min-snr=3 --indexing=mosflm
diff --git a/files/run-peaks.sh b/files/run-peaks.sh
new file mode 100644
index 0000000..41d5248
--- /dev/null
+++ b/files/run-peaks.sh
@@ -0,0 +1,18 @@
+#!/bin/sh
+#SBATCH --partition=maxwell,cfel
+#SBATCH --time=24:00:00
+#SBATCH --nodes=1
+#SBATCH --job-name  5HT2B-all
+#SBATCH --output    5HT2B-all-%N-%j.out
+#SBATCH --error     5HT2B-all-%N-%j.err
+#SBATCH --mail-type FAIL
+#SBATCH --mail-user thomas.white@desy.de
+
+#source /gpfs/cfel/cxi/common/cfelsoft-rh7/setup.sh
+#module load crystallography/latest
+#export PATH=/install/bin:$PATH
+
+source /gpfs/cfel/cxi/common/public/cfelsoft-rh7-public/conda-setup.sh
+conda activate cfel_crystallography
+
+indexamajig -i files.lst -o peaks.stream -j `nproc` -g 5HT2B-Liu-2013.geom --peaks=peakfinder8 --threshold=800 --min-pix-count=1 --min-snr=3 --indexing=none