From aa8f7cf41e7571fe4aa2ec1c0e00b7c7841cf71f Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Sun, 23 Jul 2017 11:04:49 +0200
Subject: [PATCH] Added regtest for lepton
---
regtest/basic/rt-lepton/Makefile | 1 +
regtest/basic/rt-lepton/colvar.reference | 4 ++
regtest/basic/rt-lepton/config | 4 ++
regtest/basic/rt-lepton/der.reference | 4 ++
regtest/basic/rt-lepton/plumed.dat | 63 ++++++++++++++++++++++++
regtest/basic/rt-lepton/traj.xyz | 12 +++++
6 files changed, 88 insertions(+)
create mode 100644 regtest/basic/rt-lepton/Makefile
create mode 100644 regtest/basic/rt-lepton/colvar.reference
create mode 100644 regtest/basic/rt-lepton/config
create mode 100644 regtest/basic/rt-lepton/der.reference
create mode 100644 regtest/basic/rt-lepton/plumed.dat
create mode 100644 regtest/basic/rt-lepton/traj.xyz
diff --git a/regtest/basic/rt-lepton/Makefile b/regtest/basic/rt-lepton/Makefile
new file mode 100644
index 000000000..3703b27ce
--- /dev/null
+++ b/regtest/basic/rt-lepton/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt-lepton/colvar.reference b/regtest/basic/rt-lepton/colvar.reference
new file mode 100644
index 000000000..b6f35bac5
--- /dev/null
+++ b/regtest/basic/rt-lepton/colvar.reference
@@ -0,0 +1,4 @@
+#! FIELDS time f1 f2 f3 f4 f5 f6 f7 f8 f9 f10 f11 f12 f13 f14 f15 f16 f17 f18 f19 f20 f21 f22 f23 f24 f25 f26 f30 f31 f32 f42 f43 f44 f46
+ 0.000000 1.000000 4.141593 2.000000 0.500000 1.000000 1.000000 3.718282 2.442695 1.434294 1.693147 3.302585 2.570796 1.785398 2.414214 2.718282 0.000000 1.000000 0.841471 0.540302 1.557408 0.642093 1.850816 1.188395 1.570796 0.000000 0.785398 1.175201 1.543081 0.761594 0.500000 1.000000 0.000000 0.842701
+ 1.000000 1.500000 4.641593 3.000000 0.750000 2.250000 1.224745 4.218282 2.942695 1.934294 2.193147 3.802585 3.070796 2.285398 2.914214 4.481689 0.405465 1.224745 0.997495 0.070737 14.101420 0.070915 14.136833 1.002511 nan nan 0.982794 2.129279 2.352410 0.905148 0.000000 1.000000 0.000000 0.966105
+ 2.000000 2.000000 5.141593 4.000000 1.000000 4.000000 1.414214 4.718282 3.442695 2.434294 2.693147 4.302585 3.570796 2.785398 3.414214 7.389056 0.693147 1.414214 0.909297 -0.416147 -2.185040 -0.457658 -2.402998 1.099750 nan nan 1.107149 3.626860 3.762196 0.964028 0.500000 1.000000 0.000000 0.995322
diff --git a/regtest/basic/rt-lepton/config b/regtest/basic/rt-lepton/config
new file mode 100644
index 000000000..bdeb1a8b0
--- /dev/null
+++ b/regtest/basic/rt-lepton/config
@@ -0,0 +1,4 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz traj.xyz --dump-forces forces --dump-forces-fmt=%10.6f"
+export PLUMED_USE_LEPTON=yes
diff --git a/regtest/basic/rt-lepton/der.reference b/regtest/basic/rt-lepton/der.reference
new file mode 100644
index 000000000..65bc941b7
--- /dev/null
+++ b/regtest/basic/rt-lepton/der.reference
@@ -0,0 +1,4 @@
+#! FIELDS time parameter f1 f2 f3 f4 f5 f6 f7 f8 f9 f10 f11 f12 f13 f14 f15 f16 f17 f18 f19 f20 f21 f22 f23 f24 f25 f26 f30 f31 f32 f42 f43 f44 f46
+ 0.000000 0 1.0000000000 1.0000000000 2.0000000000 0.5000000000 2.0000000000 0.5000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 2.7182818285 1.0000000000 0.5000000000 0.5403023059 -0.8414709848 3.4255188208 -1.4122829274 2.8824746956 -0.7630597222 inf -inf 0.5000000000 1.5430806348 1.1752011936 0.4199743416 -1.0000000000 0.0000000000 0.0000000000 0.4151074974
+ 1.000000 0 1.0000000000 1.0000000000 2.0000000000 0.5000000000 3.0000000000 0.4082482905 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 4.4816890703 0.6666666667 0.4082482905 0.0707372017 -0.9974949866 199.8500445265 -1.0050289151 199.3494174878 -0.0710929331 nan nan 0.3076923077 2.3524096152 2.1292794551 0.1807066389 1.0000000000 0.0000000000 0.0000000000 0.1189302892
+ 2.000000 0 1.0000000000 1.0000000000 2.0000000000 0.5000000000 4.0000000000 0.3535533906 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 7.3890560989 0.5000000000 0.3535533906 -0.4161468365 -0.9092974268 5.7743992040 -1.2094504371 5.2506463377 0.5033089733 nan nan 0.2000000000 3.7621956911 3.6268604078 0.0706508249 1.0000000000 0.0000000000 0.0000000000 0.0206669854
diff --git a/regtest/basic/rt-lepton/plumed.dat b/regtest/basic/rt-lepton/plumed.dat
new file mode 100644
index 000000000..d0214e1f9
--- /dev/null
+++ b/regtest/basic/rt-lepton/plumed.dat
@@ -0,0 +1,63 @@
+a: DISTANCE ATOMS=1,2
+
+# commented functions are not implemented in lepton
+
+f1: MATHEVAL ARG=a FUNC={x+sin+sin(0); sin=0} PERIODIC=NO
+f2: MATHEVAL ARG=a FUNC=x+pi PERIODIC=NO
+f3: MATHEVAL ARG=a FUNC=x*2 PERIODIC=NO
+f4: MATHEVAL ARG=a FUNC=x/2 PERIODIC=NO
+f5: MATHEVAL ARG=a FUNC=x^2 PERIODIC=NO
+f6: MATHEVAL ARG=a FUNC=x^0.5 PERIODIC=NO
+f7: MATHEVAL ARG=a FUNC=x+e PERIODIC=NO
+f8: MATHEVAL ARG=a FUNC=x+log2e PERIODIC=NO
+f9: MATHEVAL ARG=a FUNC=x+log10e PERIODIC=NO
+f10: MATHEVAL ARG=a FUNC=x+ln2 PERIODIC=NO
+f11: MATHEVAL ARG=a FUNC=x+ln10 PERIODIC=NO
+f12: MATHEVAL ARG=a FUNC=x+pi_2 PERIODIC=NO
+f13: MATHEVAL ARG=a FUNC=x+pi_4 PERIODIC=NO
+f14: MATHEVAL ARG=a FUNC=x+sqrt2 PERIODIC=NO
+f15: MATHEVAL ARG=a FUNC=exp(x) PERIODIC=NO
+f16: MATHEVAL ARG=a FUNC=log(x) PERIODIC=NO
+f17: MATHEVAL ARG=a FUNC=sqrt(x) PERIODIC=NO
+f18: MATHEVAL ARG=a FUNC=sin(x) PERIODIC=NO
+f19: MATHEVAL ARG=a FUNC=cos(x) PERIODIC=NO
+f20: MATHEVAL ARG=a FUNC=tan(x) PERIODIC=NO
+f21: MATHEVAL ARG=a FUNC=cot(x) PERIODIC=NO
+f22: MATHEVAL ARG=a FUNC=sec(x) PERIODIC=NO
+f23: MATHEVAL ARG=a FUNC=csc(x) PERIODIC=NO
+f24: MATHEVAL ARG=a FUNC=asin(x) PERIODIC=NO
+f25: MATHEVAL ARG=a FUNC=acos(x) PERIODIC=NO
+f26: MATHEVAL ARG=a FUNC=atan(x) PERIODIC=NO
+# f27: MATHEVAL ARG=a FUNC=acot(x) PERIODIC=NO
+# f28: MATHEVAL ARG=a FUNC=asec(x) PERIODIC=NO
+# f29: MATHEVAL ARG=a FUNC=acsc(x) PERIODIC=NO
+f30: MATHEVAL ARG=a FUNC=sinh(x) PERIODIC=NO
+f31: MATHEVAL ARG=a FUNC=cosh(x) PERIODIC=NO
+f32: MATHEVAL ARG=a FUNC=tanh(x) PERIODIC=NO
+# f33: MATHEVAL ARG=a FUNC=coth(x) PERIODIC=NO
+# f34: MATHEVAL ARG=a FUNC=sech(x) PERIODIC=NO
+# f35: MATHEVAL ARG=a FUNC=csch(x) PERIODIC=NO
+# f36: MATHEVAL ARG=a FUNC=asinh(x) PERIODIC=NO
+# f37: MATHEVAL ARG=a FUNC=acosh(x) PERIODIC=NO
+# f38: MATHEVAL ARG=a FUNC=atanh(x) PERIODIC=NO
+# f39: MATHEVAL ARG=a FUNC=acoth(x) PERIODIC=NO
+# f40: MATHEVAL ARG=a FUNC=asech(x) PERIODIC=NO
+# f41: MATHEVAL ARG=a FUNC=acsch(x) PERIODIC=NO
+f42: MATHEVAL ARG=a FUNC=abs(x-1.5) PERIODIC=NO
+f43: MATHEVAL ARG=a FUNC=step(x) PERIODIC=NO
+f44: MATHEVAL ARG=a FUNC=delta(x) PERIODIC=NO
+# f45: MATHEVAL ARG=a FUNC=nandelta(x) PERIODIC=NO
+f46: MATHEVAL ARG=a FUNC=erf(x) PERIODIC=NO
+
+c1: CONSTANT VALUE=pi # this uses the ad hoc plumed implementation (no lepton)
+c2: CONSTANT VALUE=0.5pi # this uses the ad hoc plumed implementation (no lepton)
+c3: CONSTANT VALUE=pi+2
+c4: CONSTANT VALUE=sin(1.0)
+
+
+DUMPDERIVATIVES ARG=(f.*) FILE=der
+
+PRINT ARG=(f.*) FILE=colvar
+PRINT ARG=(c.*) FILE=colvarc
+
+
diff --git a/regtest/basic/rt-lepton/traj.xyz b/regtest/basic/rt-lepton/traj.xyz
new file mode 100644
index 000000000..c910ae5c6
--- /dev/null
+++ b/regtest/basic/rt-lepton/traj.xyz
@@ -0,0 +1,12 @@
+2
+0 0 0
+X 0 0 0
+X 0 0 1
+2
+0 0 0
+X 0 0 0
+X 0 0 1.5
+2
+0 0 0
+X 0 0 0
+X 0 0 2
--
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