Regtest

regtest/basic/rt42-matheval/Makefile

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

regtest/basic/rt42-matheval/colvar.reference

+#! FIELDS time c
+ 0.000000 171.2953
+ 1.000000 171.2953
+ 2.000000 171.2953
+ 3.000000 171.2953
+ 4.000000 171.2953
+ 5.000000 171.2953
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regtest/basic/rt42-matheval/config

+type=driver
+plumed_needs=matheval
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz trajectory.xyz"

regtest/basic/rt42-matheval/gen.sh

+# This is the script I used to generate trajectory.xyz
+# I leave it here as a reference, but it is not necessary to run it
+for((i=-1;i<=10;i++)) ; do
+for((j=-1;j<=1;j++)) ; do
+for((k=-1;k<=1;k++)) ; do
+awk -v n=3 -v a0=2 'BEGIN{
+  if(a0=="") a0=1.6796
+  if(n=="") n=1
+  l=n*a0
+  print n*n*n*4
+  print l,l,l
+  for(i=0;i<n;i++) {
+  for(j=0;j<n;j++) {
+  for(k=0;k<n;k++) {
+    print "Ar",i*a0,j*a0,k*a0
+    print "Ar",(i+0.5)*a0,j*a0,(k+0.5)*a0
+    print "Ar",(i+0.5)*a0,(j+0.5)*a0,k*a0
+    print "Ar",i*a0,(j+0.5)*a0,(k+0.5)*a0
+  }
+  }
+  }
+}'  |
+  awk -v i=$i -v j=$j -v k=$k 'BEGIN{
+      srand(100*i+10*j+k);
+    }{
+    if(NF!=3) {
+       print
+    } else {
+      if(i<=1){
+        for(s=1;s<=3;s++) v[s,s]=$s;
+        for(s=1;s<=3;s++) v[1,s]=v[1,s]+i*v[2,s];
+        for(s=1;s<=3;s++) v[2,s]=v[2,s]+j*v[3,s];
+        for(s=1;s<=3;s++) v[3,s]=v[3,s]+k*v[1,s];
+      } else {
+        for(s=1;s<=3;s++) for(t=1;t<=3;t++) v[s,t]=rand()-0.5;
+      }
+      for(s=1;s<=3;s++) for(ss=1;ss<=3;ss++) printf(v[s,ss]" "); print ""
+    }
+}'
+done
+done
+done > trajectory.xyz

regtest/basic/rt42-matheval/plumed.dat

+# this is to test issue #249
+# in particular, this should work correctly when running with multiple threads
+c: COORDINATION GROUPA=1-108 GROUPB=1-108 SWITCH={MATHEVAL R_0=1 FUNC=1/(1+x^6)}
+PRINT ARG=c FILE=colvar FMT=%8.4f STRIDE=1
+FLUSH STRIDE=1