Regtest with exceptions

This regtest can be used to test if it is possible to
catch exceptions raised in plumed

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

+#! FIELDS time d d1 m1.bias
+ 0.000000   0.00000   0.00000   0.00000
+ 0.000000   5.19615   5.19615   0.00000
+ 0.000000  10.39230  10.39230   0.58275

regtest/basic/rt-make-exceptions/H1.reference

+#! FIELDS time d sigma_d height biasf
+#! SET multivariate false
+  0.00000  5.19615  5.00000  1.00000  1.00000
+  0.00000 10.39230  5.00000  1.00000  1.00000

regtest/basic/rt-make-exceptions/H2.reference

+#! FIELDS time d sigma_d height biasf
+#! SET multivariate false
+  0.00000 10.39230  5.00000  1.00000  1.00000

regtest/basic/rt-make-exceptions/Makefile

+include ../../scripts/test.make

regtest/basic/rt-make-exceptions/config

+type=make
+plumed_needs="exceptions"

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

+#include "plumed/tools/Stopwatch.h"
+#include "plumed/tools/Exception.h"
+#include "plumed/wrapper/Plumed.h"
+#include <fstream>
+#include <iostream>
+#include <vector>
+
+using namespace PLMD;
+
+int main(){
+
+  std::ofstream ofs("output");
+
+  {
+// test a mistake in timer
+    Stopwatch sw;
+    try{ sw.pause();
+    } catch(Exception& e) { ofs<<"E pause\n"; }
+  }
+
+  Plumed plumed;
+
+// first try to wrongly set real precision
+  unsigned i=127;
+  try{ plumed.cmd("setRealPrecision",&i);
+  } catch(Exception&e){ ofs<<"E setRealPrecision"<<std::endl;}
+
+  int natoms=10;
+
+  std::vector<double> positions(3*natoms,0.0);
+  for(unsigned i=0;i<3*natoms;i++) positions[i]=i;
+  std::vector<double> masses(natoms,1.0);
+  std::vector<double> forces(3*natoms,0.0);
+  std::vector<double> box(9,0.0);
+  std::vector<double> virial(9,0.0);
+
+  plumed.cmd("setNatoms",&natoms);
+  plumed.cmd("setLogFile","test.log");
+  plumed.cmd("init");
+
+// I try many mistaken lines.
+// Each of them will raise an exception
+// Notice that name "d" will not be reserved and it will be possible
+// to use it later
+  try{ plumed.cmd("readInputLine","d: DISTANCE ATOMS=1,2,3");
+  } catch(Exception& e) {   ofs<<"E d:DISTANCE ATOMS=1,2,3"<<std::endl; }
+  try{ plumed.cmd("readInputLine","d:DISTANCE ATOMS=1,2");
+  } catch(Exception& e) {   ofs<<"E d:DISTANCE ATOMS=1,2"<<std::endl; }
+  try{ plumed.cmd("readInputLine","d: DIST ANCE ATOMS=1,2");
+  } catch(Exception& e) {   ofs<<"E d: DIST ANCE ATOMS=1,2"<<std::endl; }
+  try{ plumed.cmd("readInputLine","d: ANGLE ATOMS=1,2,3,4,5");
+  } catch(Exception& e) {   ofs<<"E d: ANGLE ATOMS=1,2,3,4,5 "<<std::endl; }
+  try{ plumed.cmd("readInputLine","d: COORDINATION GROUPA=1 GROUPB=2 R_0=0.5 NN=1.5");
+  } catch(Exception& e) {   ofs<<"E d: COORDINATION GROUPA=1 GROUPB=2 R_0=0.5 NN=1.5"<<std::endl; }
+
+// 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","RESTRAINT ARG=d AT=0 KAPPA=1");
+
+// Check stupid option to RESTART
+  try{ plumed.cmd("readInputLine","METAD ARG=d PACE=1 SIGMA=1 HEIGHT=0 FILE=H1 RESTART=WHAT");
+  } catch(Exception& e) {   ofs<<"E METAD ARG=d PACE=1 SIGMA=1 HEIGHT=0 FILE=H1 RESTART=WHAT"<<std::endl; }
+
+// these should not fail
+  plumed.cmd("readInputLine","m1: METAD ARG=d PACE=1 SIGMA=5 HEIGHT=1 FILE=H1 FMT=%9.5f");
+  plumed.cmd("readInputLine","m2: METAD ARG=d PACE=2 SIGMA=5 HEIGHT=1 FILE=H2 FMT=%9.5f");
+  plumed.cmd("readInputLine","PRINT ARG=d,d1,m1.bias FILE=COLVAR FMT=%9.5f");
+
+  try{ plumed.cmd("something random here",NULL);
+  } catch(Exception& e) { ofs<<"E random cmd"<<std::endl;}
+  for(int step=0;step<3;step++){
+
+// this should fail
+    try{ plumed.cmd("setStep",NULL);
+    } catch(Exception& e) { ofs<<"E cmd setStep NULL"<<std::endl;}
+
+    plumed.cmd("setStep",&step);
+    plumed.cmd("setPositions",&positions[0]);
+    plumed.cmd("setBox",&box[0]);
+    plumed.cmd("setForces",&forces[0]);
+    plumed.cmd("setVirial",&virial[0]);
+    plumed.cmd("setMasses",&masses[0]);
+// set positions after having passed the pointer. They should be accessed here (at "calc").
+    for(unsigned i=0;i<3*natoms;i++) positions[i]=i*step;
+    plumed.cmd("calc");
+
+// this should fail
+    try{ plumed.cmd("setMasses",&masses[0]);
+    } catch(Exception& e) { ofs<<"E setMasses called in wrong place"<<std::endl;}
+  }
+
+  return 0;
+
+}

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

+E pause
+E setRealPrecision
+E d:DISTANCE ATOMS=1,2,3
+E d:DISTANCE ATOMS=1,2
+E d: DIST ANCE ATOMS=1,2
+E d: ANGLE ATOMS=1,2,3,4,5 
+E d: COORDINATION GROUPA=1 GROUPB=2 R_0=0.5 NN=1.5
+E METAD ARG=d PACE=1 SIGMA=1 HEIGHT=0 FILE=H1 RESTART=WHAT
+E random cmd
+E cmd setStep NULL
+E setMasses called in wrong place
+E cmd setStep NULL
+E setMasses called in wrong place
+E cmd setStep NULL
+E setMasses called in wrong place