Regtest (backported from master)

Check that METAD + TARGET + GRID_SPARSE works correctly.

Regtest (backported from master)
d0501558 · Giovanni Bussi · 717ac474 · d0501558 · d0501558 · d0501558
Commit d0501558 authored 5 years ago by Giovanni Bussi
--- a/regtest/basic/rt65/TARGET2.reference
+++ b/regtest/basic/rt65/TARGET2.reference
+#! FIELDS time e1 sigma_e1 height biasf
+#! SET multivariate false
+#! SET min_e1 -pi
+#! SET max_e1 pi
+                  0.002     -1.903205551688819                   0.15  9.109750009330055e-06                     -1
+                  0.004      -2.96314509497333                   0.15  1.185709146847737e-05                     -1
+                  0.006     -2.563611512401551                   0.15  3.459682279642131e-06                     -1
+                  0.008     -3.120966152841994                   0.15  2.627063088737373e-05                     -1
+                   0.01     -2.640309461910613                   0.15  3.857669512410835e-06                     -1
+                  0.012     -2.981598623047649                   0.15   1.18570902777194e-05                     -1
+                  0.014      -1.30629526983071                   0.15  2.684491613922633e-05                     -1
+                  0.016     -2.503951571795555                   0.15  3.399120208955464e-06                     -1
+                  0.018     -3.014247277468189                   0.15  1.387646340580046e-05                     -1
--- a/regtest/basic/rt65/plumed.dat
+++ b/regtest/basic/rt65/plumed.dat
@@ -3,3 +3,6 @@ MOLINFO STRUCTURE=AA.pdb  MOLTYPE=rna
 e1: TORSION ATOMS=@epsilon-1

 t: METAD ARG=e1 SIGMA=0.15 PACE=1 TAU=200 DAMPFACTOR=100 TARGET=tgt_e1 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=200 FILE=TARGET TEMP=300
+
+t2: METAD ARG=e1 SIGMA=0.15 PACE=1 TAU=200 DAMPFACTOR=100 TARGET=tgt_e2 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=200 FILE=TARGET2 TEMP=300 GRID_SPARSE
+
--- a/regtest/basic/rt65/tgt_e2
+++ b/regtest/basic/rt65/tgt_e2
+#! FIELDS e1 t2.target der_e1
+#! SET min_e1 -pi
+#! SET max_e1 pi
+#! SET nbins_e1  200
+#! SET periodic_e1 true
+ -3.14159 5.10076 -12.70892
+ -3.11018 4.70239 -12.67962
+ -3.07876 4.30407 -12.68027
+ -3.04734 3.90566 -12.65820
+ -3.01593 3.50873 -12.56070
+ -2.98451 3.11645 -12.34584
+ -2.95310 2.73302 -11.98905
+ -2.92168 2.36315 -11.48303
+ -2.89026 2.01152 -10.83462
+ -2.85885 1.68239 -10.06301
+ -2.82743 1.37924 -9.19536
+ -2.79602 1.10463 -8.25853
+ -2.76460 0.86035 -7.27827
+ -2.73319 0.64733 -6.27846
+ -2.70177 0.46586 -5.27871
+ -2.67035 0.31565 -4.29520
+ -2.63894 0.19598 -3.33913
+ -2.60752 0.10585 -2.41815
+ -2.57611 0.04405 -1.53788
+ -2.54469 0.00922 -0.70101
+ -2.51327 0.00000 0.09104
+ -2.48186 0.01494 0.83725
+ -2.45044 0.05261 1.53656
+ -2.41903 0.11149 2.18707
+ -2.38761 0.19002 2.78648
+ -2.35619 0.28657 3.33221
+ -2.32478 0.39939 3.82147
+ -2.29336 0.52667 4.25183
+ -2.26195 0.66654 4.62342
+ -2.23053 0.81717 4.93553
+ -2.19911 0.97665 5.18839
+ -2.16770 1.14317 5.38294
+ -2.13628 1.31487 5.51695
+ -2.10487 1.48981 5.58462
+ -2.07345 1.66576 5.57692
+ -2.04203 1.84022 5.48097
+ -2.01062 2.01014 5.28380
+ -1.97920 2.17221 4.97850
+ -1.94779 2.32295 4.56436
+ -1.91637 2.45899 4.05604
+ -1.88496 2.57780 3.48558
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+ -1.79071 2.82627 1.92248
+ -1.75929 2.88083 1.64450
+ -1.72788 2.92960 1.56915
+ -1.69646 2.97943 1.71195
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