Improved regtest with failures

Added other failing examples for the regtest based on exceptions.

[makedoc]

regtest/basic/rt-make-exceptions/config

 type=make
+plumed_needs="dlopen"
 plumed_needs="exceptions"

regtest/basic/rt-make-exceptions/main.cpp

@@ -78,15 +78,34 @@ int main(){
   test_line(ofs,plumed,"d: POSITION ATOM=1,2");
   test_line(ofs,plumed,"d: PUCKERING ATOMS=1-4");
   test_line(ofs,plumed,"d: ANGLE ATOMS=1,2,3,4,5");
+  test_line(ofs,plumed,"d: TORSION ATOMS=1,2,3,4,5");
+  test_line(ofs,plumed,"d: TORSION ATOMS=1,2,3,4 VECTOR1=1,2 VECTOR2=2,3 AXIS=3,4");
   test_line(ofs,plumed,"d: COORDINATION GROUPA=1 GROUPB=2 R_0=0.5 NN=1.5");
+  test_line(ofs,plumed,"d: COORDINATION GROUPA=1 GROUPB=2 R_0=0.5 NN=1.5");
+  test_line(ofs,plumed,"d: CENTER ATOMS=2,3,4,5 WEIGHTS=1,2,3");
+  test_line(ofs,plumed,"d: CENTER ATOMS=2,3,4,5 MASS WEIGHTS=1,2,3,4");
+  test_line(ofs,plumed,"LOAD FILE=nonexist.cpp");
+  test_line(ofs,plumed,"d: COORDINATION GROUPA=1 GROUPB=2 SWITCH={WRONGNAME R_0=1.0}");
+  test_line(ofs,plumed,"d: RMSD REFERENCE=missing.pdb");
+  test_line(ofs,plumed,"d: RMSD REFERENCE=test-too-many-atoms.pdb");
+  test_line(ofs,plumed,"d: DRMSD REFERENCE=missing.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=15.0");
 
 // these should not fail
   plumed.cmd("readInputLine","d: DISTANCE ATOMS=1,2");
   plumed.cmd("readInputLine","d1: DISTANCE ATOMS={1 2}"); // check if braces are parsed correctly
+  plumed.cmd("readInputLine","t: TORSION ATOMS=1,2,3,4");
   plumed.cmd("readInputLine","RESTRAINT ARG=d AT=0 KAPPA=1");
 
+  test_line(ofs,plumed,"EXTERNAL ARG=d FILE=potential LABEL=ext");
   test_line(ofs,plumed,"METAD ARG=d PACE=1 SIGMA=1 HEIGHT=0 FILE=H1 RESTART=WHAT");
   test_line(ofs,plumed,"METAD ARG=d PACE=1 SIGMA=1 TAU=5");
+  test_line(ofs,plumed,"METAD ARG=d ADAPTIVE=UNKNOWN PACE=1 SIGMA=1 HEIGHT=5");
+  test_line(ofs,plumed,"METAD ARG=d,d1 ADAPTIVE=GEOM PACE=1 SIGMA=1,2 HEIGHT=5");
+  test_line(ofs,plumed,"METAD ARG=d,d1 ADAPTIVE=DIFF PACE=1.5 SIGMA=1 HEIGHT=5");
+  test_line(ofs,plumed,"METAD ARG=d,d1 ADAPTIVE=GEOM PACE=1 SIGMA=1 HEIGHT=5 SIGMA_MIN=3");
+  test_line(ofs,plumed,"METAD ARG=d,d1 ADAPTIVE=GEOM PACE=1 SIGMA=1 HEIGHT=5 SIGMA_MAX=4");
+  test_line(ofs,plumed,"PIECEWISE ARG=t POINT0=1.2,10 POINT1=1.3,0 POINT2=1.4,5");
+  test_line(ofs,plumed,"SORT ARG=t,d");
   test_line(ofs,plumed,"COMBINE ARG=d,d1 COEFFICIENTS=3");
   test_line(ofs,plumed,"COMBINE ARG=d,d1 COEFFICIENTS=3,3 PARAMETERS=1");
   test_line(ofs,plumed,"COMBINE ARG=d,d1 COEFFICIENTS=3,3 PARAMETERS=1,2 POWERS=4");

regtest/basic/rt-make-exceptions/output.reference

@@ -20,12 +20,48 @@ readInputLine d: PUCKERING ATOMS=1-4
 +++ catched
 readInputLine d: ANGLE ATOMS=1,2,3,4,5
 +++ catched
+readInputLine d: TORSION ATOMS=1,2,3,4,5
++++ catched
+readInputLine d: TORSION ATOMS=1,2,3,4 VECTOR1=1,2 VECTOR2=2,3 AXIS=3,4
++++ catched
 readInputLine d: COORDINATION GROUPA=1 GROUPB=2 R_0=0.5 NN=1.5
 +++ catched
+readInputLine d: COORDINATION GROUPA=1 GROUPB=2 R_0=0.5 NN=1.5
++++ catched
+readInputLine d: CENTER ATOMS=2,3,4,5 WEIGHTS=1,2,3
++++ catched
+readInputLine d: CENTER ATOMS=2,3,4,5 MASS WEIGHTS=1,2,3,4
++++ catched
+readInputLine LOAD FILE=nonexist.cpp
++++ catched
+readInputLine d: COORDINATION GROUPA=1 GROUPB=2 SWITCH={WRONGNAME R_0=1.0}
++++ catched
+readInputLine d: RMSD REFERENCE=missing.pdb
++++ catched
+readInputLine d: RMSD REFERENCE=test-too-many-atoms.pdb
++++ catched
+readInputLine d: DRMSD REFERENCE=missing.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=15.0
++++ catched
+readInputLine EXTERNAL ARG=d FILE=potential LABEL=ext
++++ catched
 readInputLine METAD ARG=d PACE=1 SIGMA=1 HEIGHT=0 FILE=H1 RESTART=WHAT
 +++ catched
 readInputLine METAD ARG=d PACE=1 SIGMA=1 TAU=5
 +++ catched
+readInputLine METAD ARG=d ADAPTIVE=UNKNOWN PACE=1 SIGMA=1 HEIGHT=5
++++ catched
+readInputLine METAD ARG=d,d1 ADAPTIVE=GEOM PACE=1 SIGMA=1,2 HEIGHT=5
++++ catched
+readInputLine METAD ARG=d,d1 ADAPTIVE=DIFF PACE=1.5 SIGMA=1 HEIGHT=5
++++ catched
+readInputLine METAD ARG=d,d1 ADAPTIVE=GEOM PACE=1 SIGMA=1 HEIGHT=5 SIGMA_MIN=3
++++ catched
+readInputLine METAD ARG=d,d1 ADAPTIVE=GEOM PACE=1 SIGMA=1 HEIGHT=5 SIGMA_MAX=4
++++ catched
+readInputLine PIECEWISE ARG=t POINT0=1.2,10 POINT1=1.3,0 POINT2=1.4,5
++++ catched
+readInputLine SORT ARG=t,d
++++ catched
 readInputLine COMBINE ARG=d,d1 COEFFICIENTS=3
 +++ catched
 readInputLine COMBINE ARG=d,d1 COEFFICIENTS=3,3 PARAMETERS=1

regtest/basic/rt-make-exceptions/test-too-many-atoms.pdb

+ATOM      2  O   ALA     2      -0.926  -2.447  -0.497  1.00  1.00      DIA  O
+ATOM      4  HNT ALA     2       0.533  -0.396   1.184  1.00  1.00      DIA  H
+ATOM      6  HT1 ALA     2      -0.216  -2.590   1.371  1.00  1.00      DIA  H
+ATOM      7  HT2 ALA     2      -0.309  -1.255   2.315  1.00  1.00      DIA  H
+ATOM      8  HT3 ALA     2      -1.480  -1.560   1.212  1.00  1.00      DIA  H
+ATOM      9  CAY ALA     2      -0.096   2.144  -0.669  1.00  1.00      DIA  C
+ATOM     10  HY1 ALA     2       0.871   2.385  -0.588  1.00  1.00      DIA  H
+ATOM     12  HY3 ALA     2      -0.520   2.679  -1.400  1.00  1.00      DIA  H
+ATOM     14  OY  ALA     2      -1.139   0.931  -0.973  1.00  1.00      DIA  O
+ATOM     16  HN  ALA     2       1.713   1.021  -0.873  1.00  1.00      DIA  H
+ATOM     18  HA  ALA     2       0.099  -0.774  -2.218  1.00  1.00      DIA  H
+ATOM     19  CB  ALA     2       2.063  -1.223  -1.276  1.00  1.00      DIA  C
+ATOM     20  HB1 ALA     2       2.670  -0.716  -2.057  1.00  1.00      DIA  H
+ATOM     21  HB2 ALA     2       2.556  -1.051  -0.295  1.00  1.00      DIA  H
+ATOM     22  HB3 ALA     2       2.070  -2.314  -1.490  1.00  1.00      DIA  H

regtest/basic/rt-make-exceptions/test0.pdb

+ATOM      2  O   ALA     2      -0.926  -2.447  -0.497  1.00  1.00      DIA  O
+ATOM      4  HNT ALA     2       0.533  -0.396   1.184  1.00  1.00      DIA  H
+ATOM      6  HT1 ALA     2      -0.216  -2.590   1.371  1.00  1.00      DIA  H
+ATOM      7  HT2 ALA     2      -0.309  -1.255   2.315  1.00  1.00      DIA  H
+ATOM      8  HT3 ALA     2      -1.480  -1.560   1.212  1.00  1.00      DIA  H