Regtest

Addresses #226

regtest/basic/rt-fix-226/Makefile

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

regtest/basic/rt-fix-226/config

+type=driver
+arg="--plumed plumed.dat --ixyz traj.xyz --length-units=A"
+
+# this is to avoid storing a huge traj file
+# just to have >100k atoms
+function plumed_regtest_before(){
+  awk 'BEGIN{
+    n=100010;
+    print n
+    print 0,0,0
+    for(i=1;i<=n;i++) print "Ar",i*0.001,i*0.001,i*0.001
+  }' > traj.xyz
+}
+

regtest/basic/rt-fix-226/plumed.dat

+r: RMSD REFERENCE=ref.pdb  TYPE=SIMPLE
+PRINT ARG=r FILE=rmsd

regtest/basic/rt-fix-226/ref.pdb

+ATOM      1  A   XXX     2       0.001   0.001   0.001  1.00  1.00
+ATOM  A0000  A   XXX     2     100.000 100.000 100.000  1.00  1.00
+ATOM  A0001  A   XXX     2     100.001 100.001 100.001  1.00  1.00

regtest/basic/rt-fix-226/rmsd.reference

+#! FIELDS time r
+ 0.000000 0.000000