tests: add tests for vector components with fitting forces

Colvars · Sep 17, 2024 · cdb7f54 · cdb7f54
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diff --git a/...library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.out b/...library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.out
diff --git a/..._distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.state.stripped b/..._distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.state.stripped
@@ -0,0 +1,17 @@
+configuration {
+  step           20
+  dt 1.000000e+00
+}
+
+colvar {
+  name one
+  x (      -0.3045417105333 ,  -0.00019915241487762 ,      0.95249897999093 )
+}
+
+restraint {
+  configuration {
+    step 20
+    name harmonic1
+  }
+}
+
diff --git a/...ibrary/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.traj b/...ibrary/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.traj
@@ -0,0 +1,22 @@
+# step         one                                                                       fa_one                                                                    
+           0   ( -3.39806527406457e-01 ,  7.75672148823430e-03 ,  9.40463373664131e-01 ) (  2.63141320070998e+01 ,  1.79666571613238e+00 , -1.49056671814885e+01 ) 
+           1   ( -3.39359239792396e-01 ,  6.97253156444326e-03 ,  9.40631006384071e-01 ) (  2.63051862548186e+01 ,  1.81234951460820e+00 , -1.49090198358873e+01 ) 
+           2   ( -3.38680441300733e-01 ,  6.30491679893380e-03 ,  9.40880336017551e-01 ) (  2.62916102849853e+01 ,  1.82570180991839e+00 , -1.49140064285569e+01 ) 
+           3   ( -3.37759603496395e-01 ,  5.75914840711148e-03 ,  9.41214790818537e-01 ) (  2.62731935288986e+01 ,  1.83661717775484e+00 , -1.49206955245766e+01 ) 
+           4   ( -3.36592560477046e-01 ,  5.33466425476265e-03 ,  9.41635274184647e-01 ) (  2.62498526685116e+01 ,  1.84510686080181e+00 , -1.49291051918988e+01 ) 
+           5   ( -3.35182699996778e-01 ,  5.02452781962055e-03 ,  9.42139751705160e-01 ) (  2.62216554589062e+01 ,  1.85130958950466e+00 , -1.49391947423091e+01 ) 
+           6   ( -3.33541437426750e-01 ,  4.81523415673580e-03 ,  9.42723142306008e-01 ) (  2.61888302075057e+01 ,  1.85549546276235e+00 , -1.49508625543260e+01 ) 
+           7   ( -3.31688046920632e-01 ,  4.68707413595258e-03 ,  9.43377480580293e-01 ) (  2.61517623973833e+01 ,  1.85805866317801e+00 , -1.49639493198117e+01 ) 
+           8   ( -3.29649003636170e-01 ,  4.61519105247550e-03 ,  9.44092280666053e-01 ) (  2.61109815316941e+01 ,  1.85949632484756e+00 , -1.49782453215269e+01 ) 
+           9   ( -3.27457007407554e-01 ,  4.57131359996204e-03 ,  9.44855021361299e-01 ) (  2.60671416071217e+01 ,  1.86037387389783e+00 , -1.49935001354318e+01 ) 
+          10   ( -3.25149814022648e-01 ,  4.52596031009924e-03 ,  9.45651687527870e-01 ) (  2.60209977394236e+01 ,  1.86128093969508e+00 , -1.50094334587633e+01 ) 
+          11   ( -3.22768924320888e-01 ,  4.45076971931406e-03 ,  9.46467332844427e-01 ) (  2.59733799453884e+01 ,  1.86278475151079e+00 , -1.50257463650944e+01 ) 
+          12   ( -3.20358118183599e-01 ,  4.32056543368708e-03 ,  9.47286656101624e-01 ) (  2.59251638226427e+01 ,  1.86538883722332e+00 , -1.50421328302383e+01 ) 
+          13   ( -3.17961771860725e-01 ,  4.11480979755661e-03 ,  9.48094604971212e-01 ) (  2.58772368961852e+01 ,  1.86950394994593e+00 , -1.50582918076301e+01 ) 
+          14   ( -3.15622953688594e-01 ,  3.81824775894985e-03 ,  9.48877005775216e-01 ) (  2.58304605327425e+01 ,  1.87543519071807e+00 , -1.50739398237102e+01 ) 
+          15   ( -3.13381355030095e-01 ,  3.42072155991049e-03 ,  9.49621200786667e-01 ) (  2.57856285595726e+01 ,  1.88338571469886e+00 , -1.50888237239392e+01 ) 
+          16   ( -3.11271197951965e-01 ,  2.91633047576440e-03 ,  9.50316650565539e-01 ) (  2.57434254180100e+01 ,  1.89347353638178e+00 , -1.51027327195166e+01 ) 
+          17   ( -3.09319308134653e-01 ,  2.30226602992589e-03 ,  9.50955448581177e-01 ) (  2.57043876216637e+01 ,  1.90575482529855e+00 , -1.51155086798294e+01 ) 
+          18   ( -3.07543552262695e-01 ,  1.57772719634005e-03 ,  9.51532697409047e-01 ) (  2.56688725042246e+01 ,  1.92024560197027e+00 , -1.51270536563868e+01 ) 
+          19   ( -3.05951823016640e-01 ,  7.43277606547324e-04 ,  9.52046705540854e-01 ) (  2.56370379193035e+01 ,  1.93693459376612e+00 , -1.51373338190230e+01 ) 
+          20   ( -3.04541710533304e-01 , -1.99152414877620e-04 ,  9.52498979990932e-01 ) (  2.56088356696367e+01 ,  1.95578319419462e+00 , -1.51463793080245e+01 )