From 54693815380d8c9e1963f3a17bd4fbd888faf40a Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 28 Feb 2018 17:56:08 +0100
Subject: [PATCH] regtest
---
regtest/basic/rt-make-exceptions/main.cpp | 2 ++
regtest/basic/rt-make-exceptions/output.reference | 4 ++++
regtest/basic/rt-make-exceptions/test_zero_align_weight.pdb | 5 +++++
.../basic/rt-make-exceptions/test_zero_displace_weight.pdb | 5 +++++
4 files changed, 16 insertions(+)
create mode 100644 regtest/basic/rt-make-exceptions/test_zero_align_weight.pdb
create mode 100644 regtest/basic/rt-make-exceptions/test_zero_displace_weight.pdb
diff --git a/regtest/basic/rt-make-exceptions/main.cpp b/regtest/basic/rt-make-exceptions/main.cpp
index 7f1120781..4bc166454 100644
--- a/regtest/basic/rt-make-exceptions/main.cpp
+++ b/regtest/basic/rt-make-exceptions/main.cpp
@@ -88,6 +88,8 @@ int main(){
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: RMSD TYPE=OPTIMAL REFERENCE=test_zero_displace_weight.pdb");
+ test_line(ofs,plumed,"d: RMSD TYPE=OPTIMAL REFERENCE=test_zero_align_weight.pdb");
test_line(ofs,plumed,"d: DRMSD REFERENCE=missing.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=15.0");
// these should not fail
diff --git a/regtest/basic/rt-make-exceptions/output.reference b/regtest/basic/rt-make-exceptions/output.reference
index 8d66cb212..c454fce33 100644
--- a/regtest/basic/rt-make-exceptions/output.reference
+++ b/regtest/basic/rt-make-exceptions/output.reference
@@ -40,6 +40,10 @@ readInputLine d: RMSD REFERENCE=missing.pdb
+++ catched
readInputLine d: RMSD REFERENCE=test-too-many-atoms.pdb
+++ catched
+readInputLine d: RMSD TYPE=OPTIMAL REFERENCE=test_zero_displace_weight.pdb
++++ catched
+readInputLine d: RMSD TYPE=OPTIMAL REFERENCE=test_zero_align_weight.pdb
++++ catched
readInputLine d: DRMSD REFERENCE=missing.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=15.0
+++ catched
readInputLine RESTRAINT ARG=x(d) KAPPA=5 AT=0
diff --git a/regtest/basic/rt-make-exceptions/test_zero_align_weight.pdb b/regtest/basic/rt-make-exceptions/test_zero_align_weight.pdb
new file mode 100644
index 000000000..5e6200b59
--- /dev/null
+++ b/regtest/basic/rt-make-exceptions/test_zero_align_weight.pdb
@@ -0,0 +1,5 @@
+ATOM 2 O ALA 2 -0.926 -2.447 -0.497 0.00 1.00 DIA O
+ATOM 4 HNT ALA 2 0.533 -0.396 1.184 0.00 1.00 DIA H
+ATOM 6 HT1 ALA 2 -0.216 -2.590 1.371 0.00 1.00 DIA H
+ATOM 7 HT2 ALA 2 -0.309 -1.255 2.315 0.00 1.00 DIA H
+ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 0.00 1.00 DIA H
diff --git a/regtest/basic/rt-make-exceptions/test_zero_displace_weight.pdb b/regtest/basic/rt-make-exceptions/test_zero_displace_weight.pdb
new file mode 100644
index 000000000..34c313007
--- /dev/null
+++ b/regtest/basic/rt-make-exceptions/test_zero_displace_weight.pdb
@@ -0,0 +1,5 @@
+ATOM 2 O ALA 2 -0.926 -2.447 -0.497 1.00 0.00 DIA O
+ATOM 4 HNT ALA 2 0.533 -0.396 1.184 1.00 0.00 DIA H
+ATOM 6 HT1 ALA 2 -0.216 -2.590 1.371 1.00 0.00 DIA H
+ATOM 7 HT2 ALA 2 -0.309 -1.255 2.315 1.00 0.00 DIA H
+ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 0.00 DIA H
--
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