Fixed test-order dependency in gmxpreprocess tests.

Due to the use of static variable in genconf.cpp and
solvate.cpp, used for initializing command-line args
the result of the tests were dependent on the order of
execution. The reason is that static variables set in one
of the test runs are "inherited" by the next run. A
particular example is a randum number seed, which when 0
is set to a random seed, but just the first time around. This
is obviously not a good idea when aiming for reproducability.

Part of #2113.

Change-Id: I8bd8d36c75dcd20824e7f3db7268512387cd04ca

diff --git a/src/gromacs/gmxpreprocess/genconf.cpp b/src/gromacs/gmxpreprocess/genconf.cpp
index 6c64e16ad1385b630c455062e903c958f7536a49..00b8d11fa7fb00315895717cf587f4f5279b29bd 100644 (file)
--- a/src/gromacs/gmxpreprocess/genconf.cpp
+++ b/src/gromacs/gmxpreprocess/genconf.cpp
@@ -140,12 +140,12 @@ int gmx_genconf(int argc, char *argv[])
         { efTRX, "-trj", nullptr,  ffOPTRD }
     };
 #define NFILE asize(fnm)
-    static rvec       nrbox    = {1, 1, 1};
-    static int        seed     = 0;               /* seed for random number generator */
-    static gmx_bool   bRandom  = FALSE;           /* False: no random rotations */
-    static gmx_bool   bRenum   = TRUE;            /* renumber residues */
-    static rvec       dist     = {0, 0, 0};       /* space added between molecules ? */
-    static rvec       max_rot  = {180, 180, 180}; /* maximum rotation */
+    rvec              nrbox    = {1, 1, 1};
+    int               seed     = 0;               /* seed for random number generator */
+    gmx_bool          bRandom  = FALSE;           /* False: no random rotations */
+    gmx_bool          bRenum   = TRUE;            /* renumber residues */
+    rvec              dist     = {0, 0, 0};       /* space added between molecules ? */
+    rvec              max_rot  = {180, 180, 180}; /* maximum rotation */
     t_pargs           pa[]     = {
         { "-nbox",   FALSE, etRVEC, {nrbox},   "Number of boxes" },
         { "-dist",   FALSE, etRVEC, {dist},    "Distance between boxes" },

diff --git a/src/gromacs/gmxpreprocess/solvate.cpp b/src/gromacs/gmxpreprocess/solvate.cpp
index 14e8c7553f06115ac1c3c64d892d438980cb40bb..1a73fe22afcc3cfbd27a6702540129c7ab439d5e 100644 (file)
--- a/src/gromacs/gmxpreprocess/solvate.cpp
+++ b/src/gromacs/gmxpreprocess/solvate.cpp
@@ -933,10 +933,10 @@ int gmx_solvate(int argc, char *argv[])
     };
 #define NFILE asize(fnm)
 
-    static real       defaultDistance = 0.105, r_shell = 0, scaleFactor = 0.57;
-    static rvec       new_box         = {0.0, 0.0, 0.0};
-    static gmx_bool   bReadV          = FALSE;
-    static int        max_sol         = 0;
+    real              defaultDistance = 0.105, r_shell = 0, scaleFactor = 0.57;
+    rvec              new_box         = {0.0, 0.0, 0.0};
+    gmx_bool          bReadV          = FALSE;
+    int               max_sol         = 0;
     gmx_output_env_t *oenv;
     t_pargs           pa[]              = {
         { "-box",    FALSE, etRVEC, {new_box},

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GenconfTest_nbox_dist_Works.xml b/src/gromacs/gmxpreprocess/tests/refdata/GenconfTest_nbox_dist_Works.xml
index d402d2aad7d2ba6e4144f0fc81d540f195c6e215..3247c5bddd719fddad5347c1b0918241fb5ade73 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GenconfTest_nbox_dist_Works.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GenconfTest_nbox_dist_Works.xml
@@ -13,72 +13,72 @@ Test system for solvate/insert-molecules
     2SOL     OW    4   1.555   1.511   0.703  0.8690  1.2450  1.6650
     2SOL    HW1    5   1.498   1.495   0.784  0.1690  0.2750  1.5650
     2SOL    HW2    6   1.496   1.521   0.623  0.2690  2.2750  1.4650
-    1MeOH   Me1    7   1.970   1.460   4.319 -0.8587 -0.1344 -0.0643
-    1MeOH    O2    8   1.978   1.415   4.192  0.0623 -0.1787  0.0036
-    1MeOH    H3    9   1.905   1.460   4.140 -0.5020 -0.9564  0.0997
-    2SOL     OW   10   1.555   1.511   3.813  0.8690  1.2450  1.6650
-    2SOL    HW1   11   1.498   1.495   3.894  0.1690  0.2750  1.5650
-    2SOL    HW2   12   1.496   1.521   3.733  0.2690  2.2750  1.4650
-    1MeOH   Me1   13   1.970   1.460   7.429 -0.8587 -0.1344 -0.0643
-    1MeOH    O2   14   1.978   1.415   7.302  0.0623 -0.1787  0.0036
-    1MeOH    H3   15   1.905   1.460   7.250 -0.5020 -0.9564  0.0997
-    2SOL     OW   16   1.555   1.511   6.923  0.8690  1.2450  1.6650
-    2SOL    HW1   17   1.498   1.495   7.004  0.1690  0.2750  1.5650
-    2SOL    HW2   18   1.496   1.521   6.843  0.2690  2.2750  1.4650
-    1MeOH   Me1   19   1.970   4.570   1.209 -0.8587 -0.1344 -0.0643
-    1MeOH    O2   20   1.978   4.525   1.082  0.0623 -0.1787  0.0036
-    1MeOH    H3   21   1.905   4.570   1.030 -0.5020 -0.9564  0.0997
-    2SOL     OW   22   1.555   4.621   0.703  0.8690  1.2450  1.6650
-    2SOL    HW1   23   1.498   4.605   0.784  0.1690  0.2750  1.5650
-    2SOL    HW2   24   1.496   4.631   0.623  0.2690  2.2750  1.4650
-    1MeOH   Me1   25   1.970   4.570   4.319 -0.8587 -0.1344 -0.0643
-    1MeOH    O2   26   1.978   4.525   4.192  0.0623 -0.1787  0.0036
-    1MeOH    H3   27   1.905   4.570   4.140 -0.5020 -0.9564  0.0997
-    2SOL     OW   28   1.555   4.621   3.813  0.8690  1.2450  1.6650
-    2SOL    HW1   29   1.498   4.605   3.894  0.1690  0.2750  1.5650
-    2SOL    HW2   30   1.496   4.631   3.733  0.2690  2.2750  1.4650
-    1MeOH   Me1   31   1.970   4.570   7.429 -0.8587 -0.1344 -0.0643
-    1MeOH    O2   32   1.978   4.525   7.302  0.0623 -0.1787  0.0036
-    1MeOH    H3   33   1.905   4.570   7.250 -0.5020 -0.9564  0.0997
-    2SOL     OW   34   1.555   4.621   6.923  0.8690  1.2450  1.6650
-    2SOL    HW1   35   1.498   4.605   7.004  0.1690  0.2750  1.5650
-    2SOL    HW2   36   1.496   4.631   6.843  0.2690  2.2750  1.4650
-    1MeOH   Me1   37   5.080   1.460   1.209 -0.8587 -0.1344 -0.0643
-    1MeOH    O2   38   5.088   1.415   1.082  0.0623 -0.1787  0.0036
-    1MeOH    H3   39   5.015   1.460   1.030 -0.5020 -0.9564  0.0997
-    2SOL     OW   40   4.665   1.511   0.703  0.8690  1.2450  1.6650
-    2SOL    HW1   41   4.608   1.495   0.784  0.1690  0.2750  1.5650
-    2SOL    HW2   42   4.606   1.521   0.623  0.2690  2.2750  1.4650
-    1MeOH   Me1   43   5.080   1.460   4.319 -0.8587 -0.1344 -0.0643
-    1MeOH    O2   44   5.088   1.415   4.192  0.0623 -0.1787  0.0036
-    1MeOH    H3   45   5.015   1.460   4.140 -0.5020 -0.9564  0.0997
-    2SOL     OW   46   4.665   1.511   3.813  0.8690  1.2450  1.6650
-    2SOL    HW1   47   4.608   1.495   3.894  0.1690  0.2750  1.5650
-    2SOL    HW2   48   4.606   1.521   3.733  0.2690  2.2750  1.4650
-    1MeOH   Me1   49   5.080   1.460   7.429 -0.8587 -0.1344 -0.0643
-    1MeOH    O2   50   5.088   1.415   7.302  0.0623 -0.1787  0.0036
-    1MeOH    H3   51   5.015   1.460   7.250 -0.5020 -0.9564  0.0997
-    2SOL     OW   52   4.665   1.511   6.923  0.8690  1.2450  1.6650
-    2SOL    HW1   53   4.608   1.495   7.004  0.1690  0.2750  1.5650
-    2SOL    HW2   54   4.606   1.521   6.843  0.2690  2.2750  1.4650
-    1MeOH   Me1   55   5.080   4.570   1.209 -0.8587 -0.1344 -0.0643
-    1MeOH    O2   56   5.088   4.525   1.082  0.0623 -0.1787  0.0036
-    1MeOH    H3   57   5.015   4.570   1.030 -0.5020 -0.9564  0.0997
-    2SOL     OW   58   4.665   4.621   0.703  0.8690  1.2450  1.6650
-    2SOL    HW1   59   4.608   4.605   0.784  0.1690  0.2750  1.5650
-    2SOL    HW2   60   4.606   4.631   0.623  0.2690  2.2750  1.4650
-    1MeOH   Me1   61   5.080   4.570   4.319 -0.8587 -0.1344 -0.0643
-    1MeOH    O2   62   5.088   4.525   4.192  0.0623 -0.1787  0.0036
-    1MeOH    H3   63   5.015   4.570   4.140 -0.5020 -0.9564  0.0997
-    2SOL     OW   64   4.665   4.621   3.813  0.8690  1.2450  1.6650
-    2SOL    HW1   65   4.608   4.605   3.894  0.1690  0.2750  1.5650
-    2SOL    HW2   66   4.606   4.631   3.733  0.2690  2.2750  1.4650
-    1MeOH   Me1   67   5.080   4.570   7.429 -0.8587 -0.1344 -0.0643
-    1MeOH    O2   68   5.088   4.525   7.302  0.0623 -0.1787  0.0036
-    1MeOH    H3   69   5.015   4.570   7.250 -0.5020 -0.9564  0.0997
-    2SOL     OW   70   4.665   4.621   6.923  0.8690  1.2450  1.6650
-    2SOL    HW1   71   4.608   4.605   7.004  0.1690  0.2750  1.5650
-    2SOL    HW2   72   4.606   4.631   6.843  0.2690  2.2750  1.4650
+    3MeOH   Me1    7   1.970   1.460   4.319 -0.8587 -0.1344 -0.0643
+    3MeOH    O2    8   1.978   1.415   4.192  0.0623 -0.1787  0.0036
+    3MeOH    H3    9   1.905   1.460   4.140 -0.5020 -0.9564  0.0997
+    4SOL     OW   10   1.555   1.511   3.813  0.8690  1.2450  1.6650
+    4SOL    HW1   11   1.498   1.495   3.894  0.1690  0.2750  1.5650
+    4SOL    HW2   12   1.496   1.521   3.733  0.2690  2.2750  1.4650
+    5MeOH   Me1   13   1.970   1.460   7.429 -0.8587 -0.1344 -0.0643
+    5MeOH    O2   14   1.978   1.415   7.302  0.0623 -0.1787  0.0036
+    5MeOH    H3   15   1.905   1.460   7.250 -0.5020 -0.9564  0.0997
+    6SOL     OW   16   1.555   1.511   6.923  0.8690  1.2450  1.6650
+    6SOL    HW1   17   1.498   1.495   7.004  0.1690  0.2750  1.5650
+    6SOL    HW2   18   1.496   1.521   6.843  0.2690  2.2750  1.4650
+    7MeOH   Me1   19   1.970   4.570   1.209 -0.8587 -0.1344 -0.0643
+    7MeOH    O2   20   1.978   4.525   1.082  0.0623 -0.1787  0.0036
+    7MeOH    H3   21   1.905   4.570   1.030 -0.5020 -0.9564  0.0997
+    8SOL     OW   22   1.555   4.621   0.703  0.8690  1.2450  1.6650
+    8SOL    HW1   23   1.498   4.605   0.784  0.1690  0.2750  1.5650
+    8SOL    HW2   24   1.496   4.631   0.623  0.2690  2.2750  1.4650
+    9MeOH   Me1   25   1.970   4.570   4.319 -0.8587 -0.1344 -0.0643
+    9MeOH    O2   26   1.978   4.525   4.192  0.0623 -0.1787  0.0036
+    9MeOH    H3   27   1.905   4.570   4.140 -0.5020 -0.9564  0.0997
+   10SOL     OW   28   1.555   4.621   3.813  0.8690  1.2450  1.6650
+   10SOL    HW1   29   1.498   4.605   3.894  0.1690  0.2750  1.5650
+   10SOL    HW2   30   1.496   4.631   3.733  0.2690  2.2750  1.4650
+   11MeOH   Me1   31   1.970   4.570   7.429 -0.8587 -0.1344 -0.0643
+   11MeOH    O2   32   1.978   4.525   7.302  0.0623 -0.1787  0.0036
+   11MeOH    H3   33   1.905   4.570   7.250 -0.5020 -0.9564  0.0997
+   12SOL     OW   34   1.555   4.621   6.923  0.8690  1.2450  1.6650
+   12SOL    HW1   35   1.498   4.605   7.004  0.1690  0.2750  1.5650
+   12SOL    HW2   36   1.496   4.631   6.843  0.2690  2.2750  1.4650
+   13MeOH   Me1   37   5.080   1.460   1.209 -0.8587 -0.1344 -0.0643
+   13MeOH    O2   38   5.088   1.415   1.082  0.0623 -0.1787  0.0036
+   13MeOH    H3   39   5.015   1.460   1.030 -0.5020 -0.9564  0.0997
+   14SOL     OW   40   4.665   1.511   0.703  0.8690  1.2450  1.6650
+   14SOL    HW1   41   4.608   1.495   0.784  0.1690  0.2750  1.5650
+   14SOL    HW2   42   4.606   1.521   0.623  0.2690  2.2750  1.4650
+   15MeOH   Me1   43   5.080   1.460   4.319 -0.8587 -0.1344 -0.0643
+   15MeOH    O2   44   5.088   1.415   4.192  0.0623 -0.1787  0.0036
+   15MeOH    H3   45   5.015   1.460   4.140 -0.5020 -0.9564  0.0997
+   16SOL     OW   46   4.665   1.511   3.813  0.8690  1.2450  1.6650
+   16SOL    HW1   47   4.608   1.495   3.894  0.1690  0.2750  1.5650
+   16SOL    HW2   48   4.606   1.521   3.733  0.2690  2.2750  1.4650
+   17MeOH   Me1   49   5.080   1.460   7.429 -0.8587 -0.1344 -0.0643
+   17MeOH    O2   50   5.088   1.415   7.302  0.0623 -0.1787  0.0036
+   17MeOH    H3   51   5.015   1.460   7.250 -0.5020 -0.9564  0.0997
+   18SOL     OW   52   4.665   1.511   6.923  0.8690  1.2450  1.6650
+   18SOL    HW1   53   4.608   1.495   7.004  0.1690  0.2750  1.5650
+   18SOL    HW2   54   4.606   1.521   6.843  0.2690  2.2750  1.4650
+   19MeOH   Me1   55   5.080   4.570   1.209 -0.8587 -0.1344 -0.0643
+   19MeOH    O2   56   5.088   4.525   1.082  0.0623 -0.1787  0.0036
+   19MeOH    H3   57   5.015   4.570   1.030 -0.5020 -0.9564  0.0997
+   20SOL     OW   58   4.665   4.621   0.703  0.8690  1.2450  1.6650
+   20SOL    HW1   59   4.608   4.605   0.784  0.1690  0.2750  1.5650
+   20SOL    HW2   60   4.606   4.631   0.623  0.2690  2.2750  1.4650
+   21MeOH   Me1   61   5.080   4.570   4.319 -0.8587 -0.1344 -0.0643
+   21MeOH    O2   62   5.088   4.525   4.192  0.0623 -0.1787  0.0036
+   21MeOH    H3   63   5.015   4.570   4.140 -0.5020 -0.9564  0.0997
+   22SOL     OW   64   4.665   4.621   3.813  0.8690  1.2450  1.6650
+   22SOL    HW1   65   4.608   4.605   3.894  0.1690  0.2750  1.5650
+   22SOL    HW2   66   4.606   4.631   3.733  0.2690  2.2750  1.4650
+   23MeOH   Me1   67   5.080   4.570   7.429 -0.8587 -0.1344 -0.0643
+   23MeOH    O2   68   5.088   4.525   7.302  0.0623 -0.1787  0.0036
+   23MeOH    H3   69   5.015   4.570   7.250 -0.5020 -0.9564  0.0997
+   24SOL     OW   70   4.665   4.621   6.923  0.8690  1.2450  1.6650
+   24SOL    HW1   71   4.608   4.605   7.004  0.1690  0.2750  1.5650
+   24SOL    HW2   72   4.606   4.631   6.843  0.2690  2.2750  1.4650
    6.22000   6.22000   9.33000
 ]]></String>
     </File>

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GenconfTest_nbox_rot_Works.xml b/src/gromacs/gmxpreprocess/tests/refdata/GenconfTest_nbox_rot_Works.xml
index 0f3a3892bb1de0d63a505dc52d5809eaee66c088..3f903f0094d5e71366e23db26cd47fcb6b1f1fc0 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GenconfTest_nbox_rot_Works.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GenconfTest_nbox_rot_Works.xml
@@ -13,73 +13,73 @@ Test system for solvate/insert-molecules
     2SOL     OW    4   1.698   1.407   0.645 -1.2387  0.8962  1.6553
     2SOL    HW1    5   1.659   1.331   0.696 -0.6962 -0.1507  1.4304
     2SOL    HW2    6   1.692   1.387   0.547 -2.2872  1.0137  1.0656
-    1MeOH   Me1    7   1.585   1.592   4.352  0.8537 -0.1691 -0.0463
-    1MeOH    O2    8   1.685   1.637   4.273 -0.0004  0.1383  0.1293
-    1MeOH    H3    9   1.676   1.592   4.184  0.7621  0.3943  0.6637
-    2SOL     OW   10   1.814   1.383   3.773 -1.4910 -1.6216  0.4741
-    2SOL    HW1   11   1.793   1.301   3.826 -0.5070 -1.1559  0.9799
-    2SOL    HW2   12   1.848   1.357   3.683 -1.2346 -2.3848 -0.4273
-    1MeOH   Me1   13   1.762   1.718   7.425  0.2370 -0.8319  0.1066
-    1MeOH    O2   14   1.849   1.637   7.361  0.1204  0.0852  0.1186
-    1MeOH    H3   15   1.807   1.609   7.275  0.6829 -0.3736  0.7554
-    2SOL     OW   16   1.692   1.322   6.906 -2.1305  0.6607  0.3189
-    2SOL    HW1   17   1.607   1.312   6.959 -1.2802  0.0971  0.9514
-    2SOL    HW2   18   1.685   1.264   6.824 -2.6759 -0.0653 -0.4788
-    1MeOH   Me1   19   1.778   4.890   1.139 -0.7633 -0.1096 -0.4061
-    1MeOH    O2   20   1.689   4.789   1.133 -0.0583  0.0804  0.1611
-    1MeOH    H3   21   1.726   4.720   1.071 -0.9541  0.4031  0.3223
-    2SOL     OW   22   1.730   4.376   0.734  1.6869  1.1401 -0.9653
-    2SOL    HW1   23   1.757   4.453   0.677  0.5389  1.3424 -0.6790
-    2SOL    HW2   24   1.722   4.294   0.677  1.8069  0.4843 -1.9735
-    1MeOH   Me1   25   1.915   4.493   3.688 -0.0613  0.8412  0.2196
-    1MeOH    O2   26   1.950   4.564   3.798  0.1668  0.0002 -0.0894
-    1MeOH    H3   27   1.882   4.545   3.868  0.6563  0.7941 -0.3396
-    2SOL     OW   28   1.589   4.631   4.241 -1.6140 -1.0182 -1.1982
-    2SOL    HW1   29   1.522   4.638   4.167 -0.9032 -0.0582 -1.3169
-    2SOL    HW2   30   1.544   4.650   4.328 -2.5524 -0.8151 -0.4639
-    1MeOH   Me1   31   1.890   4.570   6.773 -0.8166  0.2929  0.0827
-    1MeOH    O2   32   1.833   4.669   6.846  0.0582  0.1025 -0.1481
-    1MeOH    H3   33   1.826   4.636   6.940 -0.5178  0.6434 -0.7033
-    2SOL     OW   34   1.638   4.576   7.380  0.4363 -2.1961 -0.2531
-    2SOL    HW1   35   1.611   4.489   7.339 -0.2236 -1.3607 -0.8074
-    2SOL    HW2   36   1.604   4.582   7.473 -0.0878 -2.6112  0.7539
-    1MeOH   Me1   37   4.610   1.735   0.740  0.4965  0.2520  0.6705
-    1MeOH    O2   38   4.743   1.732   0.764 -0.0063  0.1606 -0.1000
-    1MeOH    H3   39   4.766   1.637   0.789  0.3066  1.0179  0.2155
-    2SOL     OW   40   4.989   1.276   1.016 -2.0450 -0.8883  0.3261
-    2SOL    HW1   41   4.904   1.277   1.069 -1.4679  0.1226  0.6194
-    2SOL    HW2   42   5.050   1.206   1.053 -1.7367 -1.8215  1.0296
-    1MeOH   Me1   43   5.153   1.247   4.010  0.1022  0.8451 -0.1869
-    1MeOH    O2   44   5.123   1.361   4.075  0.1661 -0.0369  0.0830
-    1MeOH    H3   45   5.024   1.376   4.065  0.9227  0.5631  0.0906
-    2SOL     OW   46   4.611   1.617   4.010 -0.5106 -1.5002 -1.6019
-    2SOL    HW1   47   4.624   1.587   3.915  0.3484 -0.6863 -1.4003
-    2SOL    HW2   48   4.528   1.673   4.015 -1.5361 -1.0046 -2.0063
-    1MeOH   Me1   49   4.557   1.735   7.114  0.3121 -0.2458  0.7757
-    1MeOH    O2   50   4.681   1.735   7.169 -0.0478  0.1792  0.0377
-    1MeOH    H3   51   4.731   1.657   7.129 -0.0685  0.5690  0.9210
-    2SOL     OW   52   5.034   1.284   7.111 -1.6638 -1.1382 -1.0069
-    2SOL    HW1   53   4.949   1.233   7.121 -1.4843 -0.5900  0.0458
-    2SOL    HW2   54   5.111   1.219   7.108 -1.1439 -2.2280 -1.0590
-    1MeOH   Me1   55   5.110   4.719   1.150 -0.7942 -0.1897  0.3047
-    1MeOH    O2   56   5.033   4.609   1.147  0.1057 -0.0432  0.1510
-    1MeOH    H3   57   4.994   4.602   1.055 -0.2441 -0.2414  1.0290
-    2SOL     OW   58   4.668   4.510   0.713  0.4804  2.0402 -0.8273
-    2SOL    HW1   59   4.655   4.609   0.720  0.0534  1.5847  0.1980
-    2SOL    HW2   60   4.603   4.473   0.646 -0.3570  2.0943 -1.6972
-    1MeOH   Me1   61   4.704   4.648   4.369  0.7064 -0.5020 -0.0927
-    1MeOH    O2   62   4.825   4.667   4.312  0.0359  0.0786  0.1684
-    1MeOH    H3   63   4.813   4.659   4.213  0.7429 -0.1979  0.7652
-    2SOL     OW   64   4.916   4.545   3.756 -2.0765 -0.8670 -0.1174
-    2SOL    HW1   65   4.855   4.468   3.778 -1.0802 -1.0537  0.5256
-    2SOL    HW2   66   4.949   4.535   3.663 -2.0165 -1.3549 -1.2216
-    1MeOH   Me1   67   5.133   4.487   6.891 -0.0721 -0.4007  0.7706
-    1MeOH    O2   68   5.034   4.419   6.951  0.0725 -0.1401 -0.1046
-    1MeOH    H3   69   4.967   4.486   6.985  0.4032 -0.9760  0.2481
-    2SOL     OW   70   4.642   4.683   7.280  1.1586  1.9203 -0.2175
-    2SOL    HW1   71   4.722   4.737   7.308  1.3671  0.8073  0.1808
-    2SOL    HW2   72   4.564   4.710   7.336  0.5573  2.5967  0.5836
-   6.22000   6.22000   9.33000
+    3MeOH   Me1    7   1.585   1.592   4.252  0.8537 -0.1691 -0.0463
+    3MeOH    O2    8   1.685   1.637   4.173 -0.0004  0.1383  0.1293
+    3MeOH    H3    9   1.676   1.592   4.084  0.7621  0.3943  0.6637
+    4SOL     OW   10   1.814   1.383   3.673 -1.4910 -1.6216  0.4741
+    4SOL    HW1   11   1.793   1.301   3.726 -0.5070 -1.1559  0.9799
+    4SOL    HW2   12   1.848   1.357   3.583 -1.2346 -2.3848 -0.4273
+    5MeOH   Me1   13   1.762   1.718   7.225  0.2370 -0.8319  0.1066
+    5MeOH    O2   14   1.849   1.637   7.161  0.1204  0.0852  0.1186
+    5MeOH    H3   15   1.807   1.609   7.075  0.6829 -0.3736  0.7554
+    6SOL     OW   16   1.692   1.322   6.706 -2.1305  0.6607  0.3189
+    6SOL    HW1   17   1.607   1.312   6.759 -1.2802  0.0971  0.9514
+    6SOL    HW2   18   1.685   1.264   6.624 -2.6759 -0.0653 -0.4788
+    7MeOH   Me1   19   1.778   4.790   1.139 -0.7633 -0.1096 -0.4061
+    7MeOH    O2   20   1.689   4.689   1.133 -0.0583  0.0804  0.1611
+    7MeOH    H3   21   1.726   4.620   1.071 -0.9541  0.4031  0.3223
+    8SOL     OW   22   1.730   4.276   0.734  1.6869  1.1401 -0.9653
+    8SOL    HW1   23   1.757   4.353   0.677  0.5389  1.3424 -0.6790
+    8SOL    HW2   24   1.722   4.194   0.677  1.8069  0.4843 -1.9735
+    9MeOH   Me1   25   1.915   4.393   3.588 -0.0613  0.8412  0.2196
+    9MeOH    O2   26   1.950   4.464   3.698  0.1668  0.0002 -0.0894
+    9MeOH    H3   27   1.882   4.445   3.768  0.6563  0.7941 -0.3396
+   10SOL     OW   28   1.589   4.531   4.141 -1.6140 -1.0182 -1.1982
+   10SOL    HW1   29   1.522   4.538   4.067 -0.9032 -0.0582 -1.3169
+   10SOL    HW2   30   1.544   4.550   4.228 -2.5524 -0.8151 -0.4639
+   11MeOH   Me1   31   1.890   4.470   6.573 -0.8166  0.2929  0.0827
+   11MeOH    O2   32   1.833   4.569   6.646  0.0582  0.1025 -0.1481
+   11MeOH    H3   33   1.826   4.536   6.740 -0.5178  0.6434 -0.7033
+   12SOL     OW   34   1.638   4.476   7.180  0.4363 -2.1961 -0.2531
+   12SOL    HW1   35   1.611   4.389   7.139 -0.2236 -1.3607 -0.8074
+   12SOL    HW2   36   1.604   4.482   7.273 -0.0878 -2.6112  0.7539
+   13MeOH   Me1   37   4.510   1.735   0.740  0.4965  0.2520  0.6705
+   13MeOH    O2   38   4.643   1.732   0.764 -0.0063  0.1606 -0.1000
+   13MeOH    H3   39   4.666   1.637   0.789  0.3066  1.0179  0.2155
+   14SOL     OW   40   4.889   1.276   1.016 -2.0450 -0.8883  0.3261
+   14SOL    HW1   41   4.804   1.277   1.069 -1.4679  0.1226  0.6194
+   14SOL    HW2   42   4.950   1.206   1.053 -1.7367 -1.8215  1.0296
+   15MeOH   Me1   43   5.053   1.247   3.910  0.1022  0.8451 -0.1869
+   15MeOH    O2   44   5.023   1.361   3.975  0.1661 -0.0369  0.0830
+   15MeOH    H3   45   4.924   1.376   3.965  0.9227  0.5631  0.0906
+   16SOL     OW   46   4.511   1.617   3.910 -0.5106 -1.5002 -1.6019
+   16SOL    HW1   47   4.524   1.587   3.815  0.3484 -0.6863 -1.4003
+   16SOL    HW2   48   4.428   1.673   3.915 -1.5361 -1.0046 -2.0063
+   17MeOH   Me1   49   4.457   1.735   6.914  0.3121 -0.2458  0.7757
+   17MeOH    O2   50   4.581   1.735   6.969 -0.0478  0.1792  0.0377
+   17MeOH    H3   51   4.631   1.657   6.929 -0.0685  0.5690  0.9210
+   18SOL     OW   52   4.934   1.284   6.911 -1.6638 -1.1382 -1.0069
+   18SOL    HW1   53   4.849   1.233   6.921 -1.4843 -0.5900  0.0458
+   18SOL    HW2   54   5.011   1.219   6.908 -1.1439 -2.2280 -1.0590
+   19MeOH   Me1   55   5.010   4.619   1.150 -0.7942 -0.1897  0.3047
+   19MeOH    O2   56   4.933   4.509   1.147  0.1057 -0.0432  0.1510
+   19MeOH    H3   57   4.894   4.502   1.055 -0.2441 -0.2414  1.0290
+   20SOL     OW   58   4.568   4.410   0.713  0.4804  2.0402 -0.8273
+   20SOL    HW1   59   4.555   4.509   0.720  0.0534  1.5847  0.1980
+   20SOL    HW2   60   4.503   4.373   0.646 -0.3570  2.0943 -1.6972
+   21MeOH   Me1   61   4.604   4.548   4.269  0.7064 -0.5020 -0.0927
+   21MeOH    O2   62   4.725   4.567   4.212  0.0359  0.0786  0.1684
+   21MeOH    H3   63   4.713   4.559   4.113  0.7429 -0.1979  0.7652
+   22SOL     OW   64   4.816   4.445   3.656 -2.0765 -0.8670 -0.1174
+   22SOL    HW1   65   4.755   4.368   3.678 -1.0802 -1.0537  0.5256
+   22SOL    HW2   66   4.849   4.435   3.563 -2.0165 -1.3549 -1.2216
+   23MeOH   Me1   67   5.033   4.387   6.691 -0.0721 -0.4007  0.7706
+   23MeOH    O2   68   4.934   4.319   6.751  0.0725 -0.1401 -0.1046
+   23MeOH    H3   69   4.867   4.386   6.785  0.4032 -0.9760  0.2481
+   24SOL     OW   70   4.542   4.583   7.080  1.1586  1.9203 -0.2175
+   24SOL    HW1   71   4.622   4.637   7.108  1.3671  0.8073  0.1808
+   24SOL    HW2   72   4.464   4.610   7.136  0.5573  2.5967  0.5836
+   6.02000   6.02000   9.03000
 ]]></String>
     </File>
   </OutputFiles>