diff --git a/regtest/rt44/config b/regtest/rt44/config
index 68442ec6a9251940f9f3dcb9c0989d883cbb0a76..afae9df5d93cfb48bea0e557cf34e7e2ba171441 100644
--- a/regtest/rt44/config
+++ b/regtest/rt44/config
@@ -1,4 +1,4 @@
type=sum_hills
# this is to test a different name
-arg=" --min -pi,pi --max -pi,pi --bin 99,99 --hills ../HILLS "
-#extra_files="../trajectories/trajectory.xyz"
+arg=" --min -pi,pi --max -pi,pi --bin 99,99 --hills HILLS_t1 "
+extra_files="../trajectories/HILLS_t1"
diff --git a/regtest/rt48/Makefile b/regtest/rt48/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..275c4b5047f2509524b2668bed0bf653cf31e703
--- /dev/null
+++ b/regtest/rt48/Makefile
@@ -0,0 +1 @@
+include ../scripts/test.make
diff --git a/regtest/rt48/config b/regtest/rt48/config
new file mode 100644
index 0000000000000000000000000000000000000000..f8c550ae7492f9a8ca1b4d9c8150e2daad8307c0
--- /dev/null
+++ b/regtest/rt48/config
@@ -0,0 +1,4 @@
+type=sum_hills
+# this is to test multiple input files
+arg=" --min -pi,pi --max -pi,pi --bin 49,49 --hills HILLS_t1a,HILLS_t1b --fmt %8.3f "
+extra_files="../trajectories/HILLS_t1a ../trajectories/HILLS_t1b"
diff --git a/regtest/rt48/fes.dat.reference b/regtest/rt48/fes.dat.reference
new file mode 100644
index 0000000000000000000000000000000000000000..f23a1930117e5ff3b7d4915a01998e96f7121449
--- /dev/null
+++ b/regtest/rt48/fes.dat.reference
@@ -0,0 +1,2458 @@
+#! FIELDS t1 t2 file.free der_t1 der_t2
+#! SET min_t1 -pi
+#! SET max_t1 pi
+#! SET nbins_t1 49
+#! SET periodic_t1 true
+#! SET min_t2 -pi
+#! SET max_t2 pi
+#! SET nbins_t2 49
+#! SET periodic_t2 true
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diff --git a/regtest/rt49/Makefile b/regtest/rt49/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..275c4b5047f2509524b2668bed0bf653cf31e703
--- /dev/null
+++ b/regtest/rt49/Makefile
@@ -0,0 +1 @@
+include ../scripts/test.make
diff --git a/regtest/rt49/config b/regtest/rt49/config
new file mode 100644
index 0000000000000000000000000000000000000000..8db18f2ed19a276e3a6f2cf5a021613a661518f4
--- /dev/null
+++ b/regtest/rt49/config
@@ -0,0 +1,4 @@
+type=sum_hills
+# this is to test automatic sizing
+arg=" --hills HILLS_t1 --fmt %8.3f "
+extra_files="../trajectories/HILLS_t1 "
diff --git a/regtest/rt49/fes.dat.reference b/regtest/rt49/fes.dat.reference
new file mode 100644
index 0000000000000000000000000000000000000000..0990205768465481154becb8a34e6d34f64e07ce
--- /dev/null
+++ b/regtest/rt49/fes.dat.reference
@@ -0,0 +1,6648 @@
+#! FIELDS t1 t2 file.free der_t1 der_t2
+#! SET min_t1 -pi
+#! SET max_t1 pi
+#! SET nbins_t1 82
+#! SET periodic_t1 true
+#! SET min_t2 -pi
+#! SET max_t2 pi
+#! SET nbins_t2 80
+#! SET periodic_t2 true
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+ -1.303 2.985 -0.000 -0.000 -0.000
+ -1.226 2.985 -0.000 -0.000 -0.000
+ -1.149 2.985 -0.000 -0.000 -0.000
+ -1.073 2.985 -0.000 -0.000 -0.000
+ -0.996 2.985 -0.000 -0.000 -0.000
+ -0.919 2.985 -0.000 -0.000 -0.000
+ -0.843 2.985 -0.000 -0.000 -0.000
+ -0.766 2.985 -0.000 -0.000 -0.000
+ -0.690 2.985 -0.000 -0.000 -0.000
+ -0.613 2.985 -0.000 -0.000 -0.000
+ -0.536 2.985 -0.000 -0.000 -0.000
+ -0.460 2.985 -0.000 -0.000 -0.000
+ -0.383 2.985 -0.000 -0.000 -0.000
+ -0.306 2.985 -0.000 -0.000 -0.000
+ -0.230 2.985 -0.000 -0.000 -0.000
+ -0.153 2.985 -0.000 -0.000 -0.000
+ -0.077 2.985 -0.000 -0.000 -0.000
+ 0.000 2.985 -0.000 -0.000 -0.000
+ 0.077 2.985 -0.000 -0.000 -0.000
+ 0.153 2.985 -0.000 -0.000 -0.000
+ 0.230 2.985 -0.000 -0.000 -0.000
+ 0.306 2.985 -0.000 -0.000 -0.000
+ 0.383 2.985 -0.000 -0.000 -0.000
+ 0.460 2.985 -0.000 -0.000 -0.000
+ 0.536 2.985 -0.000 -0.000 -0.000
+ 0.613 2.985 -0.000 -0.000 -0.000
+ 0.690 2.985 -0.000 -0.000 -0.000
+ 0.766 2.985 -0.000 -0.000 -0.000
+ 0.843 2.985 -0.000 -0.000 -0.000
+ 0.919 2.985 -0.000 -0.000 -0.000
+ 0.996 2.985 -0.000 -0.000 -0.000
+ 1.073 2.985 -0.000 -0.000 -0.000
+ 1.149 2.985 -0.000 -0.000 -0.000
+ 1.226 2.985 -0.000 -0.000 -0.000
+ 1.303 2.985 -0.000 -0.000 -0.000
+ 1.379 2.985 -0.000 -0.000 -0.000
+ 1.456 2.985 -0.000 -0.000 -0.000
+ 1.532 2.985 -0.000 -0.000 -0.000
+ 1.609 2.985 -0.000 -0.000 -0.000
+ 1.686 2.985 -0.000 -0.000 -0.000
+ 1.762 2.985 -0.000 -0.000 -0.000
+ 1.839 2.985 -0.000 -0.000 -0.000
+ 1.916 2.985 -0.000 -0.000 -0.000
+ 1.992 2.985 -0.000 -0.000 -0.000
+ 2.069 2.985 -0.000 -0.000 -0.000
+ 2.145 2.985 -0.000 -0.000 -0.000
+ 2.222 2.985 -0.000 -0.000 -0.000
+ 2.299 2.985 -0.000 -0.000 -0.000
+ 2.375 2.985 -0.000 -0.000 -0.000
+ 2.452 2.985 -0.000 -0.000 -0.000
+ 2.529 2.985 -0.000 -0.000 -0.000
+ 2.605 2.985 -0.000 -0.000 -0.000
+ 2.682 2.985 -0.000 -0.000 -0.000
+ 2.758 2.985 -0.000 -0.000 -0.000
+ 2.835 2.985 -0.000 -0.000 -0.000
+ 2.912 2.985 -0.000 -0.000 -0.000
+ 2.988 2.985 -0.000 -0.000 -0.000
+ 3.065 2.985 -0.000 -0.000 -0.000
+
+ -3.142 3.063 -0.000 -0.000 -0.000
+ -3.065 3.063 -0.000 -0.000 -0.000
+ -2.988 3.063 -0.000 -0.000 -0.000
+ -2.912 3.063 -0.000 -0.000 -0.000
+ -2.835 3.063 -0.000 -0.000 -0.000
+ -2.758 3.063 -0.000 -0.000 -0.000
+ -2.682 3.063 -0.000 -0.000 -0.000
+ -2.605 3.063 -0.000 -0.000 -0.000
+ -2.529 3.063 -0.000 -0.000 -0.000
+ -2.452 3.063 -0.000 -0.000 -0.000
+ -2.375 3.063 -0.000 -0.000 -0.000
+ -2.299 3.063 -0.000 -0.000 -0.000
+ -2.222 3.063 -0.000 -0.000 -0.000
+ -2.145 3.063 -0.000 -0.000 -0.000
+ -2.069 3.063 -0.000 -0.000 -0.000
+ -1.992 3.063 -0.000 -0.000 -0.000
+ -1.916 3.063 -0.000 -0.000 -0.000
+ -1.839 3.063 -0.000 -0.000 -0.000
+ -1.762 3.063 -0.000 -0.000 -0.000
+ -1.686 3.063 -0.000 -0.000 -0.000
+ -1.609 3.063 -0.000 -0.000 -0.000
+ -1.532 3.063 -0.000 -0.000 -0.000
+ -1.456 3.063 -0.000 -0.000 -0.000
+ -1.379 3.063 -0.000 -0.000 -0.000
+ -1.303 3.063 -0.000 -0.000 -0.000
+ -1.226 3.063 -0.000 -0.000 -0.000
+ -1.149 3.063 -0.000 -0.000 -0.000
+ -1.073 3.063 -0.000 -0.000 -0.000
+ -0.996 3.063 -0.000 -0.000 -0.000
+ -0.919 3.063 -0.000 -0.000 -0.000
+ -0.843 3.063 -0.000 -0.000 -0.000
+ -0.766 3.063 -0.000 -0.000 -0.000
+ -0.690 3.063 -0.000 -0.000 -0.000
+ -0.613 3.063 -0.000 -0.000 -0.000
+ -0.536 3.063 -0.000 -0.000 -0.000
+ -0.460 3.063 -0.000 -0.000 -0.000
+ -0.383 3.063 -0.000 -0.000 -0.000
+ -0.306 3.063 -0.000 -0.000 -0.000
+ -0.230 3.063 -0.000 -0.000 -0.000
+ -0.153 3.063 -0.000 -0.000 -0.000
+ -0.077 3.063 -0.000 -0.000 -0.000
+ 0.000 3.063 -0.000 -0.000 -0.000
+ 0.077 3.063 -0.000 -0.000 -0.000
+ 0.153 3.063 -0.000 -0.000 -0.000
+ 0.230 3.063 -0.000 -0.000 -0.000
+ 0.306 3.063 -0.000 -0.000 -0.000
+ 0.383 3.063 -0.000 -0.000 -0.000
+ 0.460 3.063 -0.000 -0.000 -0.000
+ 0.536 3.063 -0.000 -0.000 -0.000
+ 0.613 3.063 -0.000 -0.000 -0.000
+ 0.690 3.063 -0.000 -0.000 -0.000
+ 0.766 3.063 -0.000 -0.000 -0.000
+ 0.843 3.063 -0.000 -0.000 -0.000
+ 0.919 3.063 -0.000 -0.000 -0.000
+ 0.996 3.063 -0.000 -0.000 -0.000
+ 1.073 3.063 -0.000 -0.000 -0.000
+ 1.149 3.063 -0.000 -0.000 -0.000
+ 1.226 3.063 -0.000 -0.000 -0.000
+ 1.303 3.063 -0.000 -0.000 -0.000
+ 1.379 3.063 -0.000 -0.000 -0.000
+ 1.456 3.063 -0.000 -0.000 -0.000
+ 1.532 3.063 -0.000 -0.000 -0.000
+ 1.609 3.063 -0.000 -0.000 -0.000
+ 1.686 3.063 -0.000 -0.000 -0.000
+ 1.762 3.063 -0.000 -0.000 -0.000
+ 1.839 3.063 -0.000 -0.000 -0.000
+ 1.916 3.063 -0.000 -0.000 -0.000
+ 1.992 3.063 -0.000 -0.000 -0.000
+ 2.069 3.063 -0.000 -0.000 -0.000
+ 2.145 3.063 -0.000 -0.000 -0.000
+ 2.222 3.063 -0.000 -0.000 -0.000
+ 2.299 3.063 -0.000 -0.000 -0.000
+ 2.375 3.063 -0.000 -0.000 -0.000
+ 2.452 3.063 -0.000 -0.000 -0.000
+ 2.529 3.063 -0.000 -0.000 -0.000
+ 2.605 3.063 -0.000 -0.000 -0.000
+ 2.682 3.063 -0.000 -0.000 -0.000
+ 2.758 3.063 -0.000 -0.000 -0.000
+ 2.835 3.063 -0.000 -0.000 -0.000
+ 2.912 3.063 -0.000 -0.000 -0.000
+ 2.988 3.063 -0.000 -0.000 -0.000
+ 3.065 3.063 -0.000 -0.000 -0.000
diff --git a/regtest/rt50/Makefile b/regtest/rt50/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..275c4b5047f2509524b2668bed0bf653cf31e703
--- /dev/null
+++ b/regtest/rt50/Makefile
@@ -0,0 +1 @@
+include ../scripts/test.make
diff --git a/regtest/rt50/config b/regtest/rt50/config
new file mode 100644
index 0000000000000000000000000000000000000000..ee02b731917d6802d25fc859a1521fa965abc6ea
--- /dev/null
+++ b/regtest/rt50/config
@@ -0,0 +1,4 @@
+type=sum_hills
+# this is to test integration and formatting
+arg=" --idw t1 --kt 0.6 --stride 300 --hills HILLS_t1 --fmt %8.3f "
+extra_files="../trajectories/HILLS_t1 "
diff --git a/regtest/rt50/fes_0.dat.reference b/regtest/rt50/fes_0.dat.reference
new file mode 100644
index 0000000000000000000000000000000000000000..bb05e8bb70d987ce948a346a6443ffbb764c4917
--- /dev/null
+++ b/regtest/rt50/fes_0.dat.reference
@@ -0,0 +1,87 @@
+#! FIELDS t1 projection
+#! SET min_t1 -pi
+#! SET max_t1 pi
+#! SET nbins_t1 82
+#! SET periodic_t1 true
+ -3.142 -2.629
+ -3.065 -2.629
+ -2.988 -2.629
+ -2.912 -2.629
+ -2.835 -2.629
+ -2.758 -2.629
+ -2.682 -2.629
+ -2.605 -2.629
+ -2.529 -2.629
+ -2.452 -2.629
+ -2.375 -2.630
+ -2.299 -2.638
+ -2.222 -2.679
+ -2.145 -2.828
+ -2.069 -3.443
+ -1.992 -5.422
+ -1.916 -9.389
+ -1.839 -15.732
+ -1.762 -24.327
+ -1.686 -34.051
+ -1.609 -42.978
+ -1.532 -50.303
+ -1.456 -56.127
+ -1.379 -59.681
+ -1.303 -61.119
+ -1.226 -60.678
+ -1.149 -58.499
+ -1.073 -55.140
+ -0.996 -50.897
+ -0.919 -45.246
+ -0.843 -38.531
+ -0.766 -32.130
+ -0.690 -25.407
+ -0.613 -19.167
+ -0.536 -13.860
+ -0.460 -9.514
+ -0.383 -6.289
+ -0.306 -4.135
+ -0.230 -3.080
+ -0.153 -2.764
+ -0.077 -2.676
+ 0.000 -2.647
+ 0.077 -2.636
+ 0.153 -2.631
+ 0.230 -2.630
+ 0.306 -2.629
+ 0.383 -2.629
+ 0.460 -2.629
+ 0.536 -2.629
+ 0.613 -2.629
+ 0.690 -2.629
+ 0.766 -2.629
+ 0.843 -2.629
+ 0.919 -2.629
+ 0.996 -2.629
+ 1.073 -2.629
+ 1.149 -2.629
+ 1.226 -2.629
+ 1.303 -2.629
+ 1.379 -2.629
+ 1.456 -2.629
+ 1.532 -2.629
+ 1.609 -2.629
+ 1.686 -2.629
+ 1.762 -2.629
+ 1.839 -2.629
+ 1.916 -2.629
+ 1.992 -2.629
+ 2.069 -2.629
+ 2.145 -2.629
+ 2.222 -2.629
+ 2.299 -2.629
+ 2.375 -2.629
+ 2.452 -2.629
+ 2.529 -2.629
+ 2.605 -2.629
+ 2.682 -2.629
+ 2.758 -2.629
+ 2.835 -2.629
+ 2.912 -2.629
+ 2.988 -2.629
+ 3.065 -2.629
diff --git a/regtest/rt50/fes_1.dat.reference b/regtest/rt50/fes_1.dat.reference
new file mode 100644
index 0000000000000000000000000000000000000000..e25baa03b840a7b40fa1e0a49a7ca1d00571c406
--- /dev/null
+++ b/regtest/rt50/fes_1.dat.reference
@@ -0,0 +1,87 @@
+#! FIELDS t1 projection
+#! SET min_t1 -pi
+#! SET max_t1 pi
+#! SET nbins_t1 82
+#! SET periodic_t1 true
+ -3.142 -2.629
+ -3.065 -2.629
+ -2.988 -2.629
+ -2.912 -2.629
+ -2.835 -2.629
+ -2.758 -2.629
+ -2.682 -2.629
+ -2.605 -2.629
+ -2.529 -2.629
+ -2.452 -2.629
+ -2.375 -2.630
+ -2.299 -2.638
+ -2.222 -2.679
+ -2.145 -2.828
+ -2.069 -3.443
+ -1.992 -5.422
+ -1.916 -9.389
+ -1.839 -15.732
+ -1.762 -24.327
+ -1.686 -34.051
+ -1.609 -42.978
+ -1.532 -50.320
+ -1.456 -56.234
+ -1.379 -60.061
+ -1.303 -62.168
+ -1.226 -62.945
+ -1.149 -62.694
+ -1.073 -61.929
+ -0.996 -61.727
+ -0.919 -61.517
+ -0.843 -60.507
+ -0.766 -60.010
+ -0.690 -60.077
+ -0.613 -58.581
+ -0.536 -58.278
+ -0.460 -57.384
+ -0.383 -55.629
+ -0.306 -55.545
+ -0.230 -54.074
+ -0.153 -53.949
+ -0.077 -53.366
+ 0.000 -53.113
+ 0.077 -52.982
+ 0.153 -52.932
+ 0.230 -52.366
+ 0.306 -52.488
+ 0.383 -51.071
+ 0.460 -50.266
+ 0.536 -48.876
+ 0.613 -46.836
+ 0.690 -44.964
+ 0.766 -43.709
+ 0.843 -43.300
+ 0.919 -43.606
+ 0.996 -44.056
+ 1.073 -43.892
+ 1.149 -42.359
+ 1.226 -38.955
+ 1.303 -33.692
+ 1.379 -27.130
+ 1.456 -20.195
+ 1.532 -13.884
+ 1.609 -8.869
+ 1.686 -5.381
+ 1.762 -3.431
+ 1.839 -2.813
+ 1.916 -2.678
+ 1.992 -2.642
+ 2.069 -2.632
+ 2.145 -2.629
+ 2.222 -2.629
+ 2.299 -2.629
+ 2.375 -2.629
+ 2.452 -2.629
+ 2.529 -2.629
+ 2.605 -2.629
+ 2.682 -2.629
+ 2.758 -2.629
+ 2.835 -2.629
+ 2.912 -2.629
+ 2.988 -2.629
+ 3.065 -2.629
diff --git a/regtest/rt51/Makefile b/regtest/rt51/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..275c4b5047f2509524b2668bed0bf653cf31e703
--- /dev/null
+++ b/regtest/rt51/Makefile
@@ -0,0 +1 @@
+include ../scripts/test.make
diff --git a/regtest/rt51/config b/regtest/rt51/config
new file mode 100644
index 0000000000000000000000000000000000000000..9fd0852a08c9c85464dda66dc24b7d05ec4a8c37
--- /dev/null
+++ b/regtest/rt51/config
@@ -0,0 +1,4 @@
+type=sum_hills
+# this is to test the histogram correction
+arg=" --kt 0.6 --sigma 0.2,0.2 --bin 30,30 --histo HILLS_t1 --fmt %8.3f "
+extra_files="../trajectories/HILLS_t1 "
diff --git a/regtest/rt51/correction.dat.reference b/regtest/rt51/correction.dat.reference
new file mode 100644
index 0000000000000000000000000000000000000000..84b2a5ad85290ab1cde4e542eda965791e243fab
--- /dev/null
+++ b/regtest/rt51/correction.dat.reference
@@ -0,0 +1,938 @@
+#! FIELDS t1 t2 file.free der_t1 der_t2
+#! SET min_t1 -pi
+#! SET max_t1 pi
+#! SET nbins_t1 30
+#! SET periodic_t1 true
+#! SET min_t2 -pi
+#! SET max_t2 pi
+#! SET nbins_t2 30
+#! SET periodic_t2 true
+ -3.142 -3.142 inf -inf -inf
+ -2.932 -3.142 inf -inf -inf
+ -2.723 -3.142 inf -inf -inf
+ -2.513 -3.142 inf -inf -inf
+ -2.304 -3.142 inf -inf -inf
+ -2.094 -3.142 inf -inf -inf
+ -1.885 -3.142 inf -inf -inf
+ -1.676 -3.142 inf -inf -inf
+ -1.466 -3.142 inf -inf -inf
+ -1.257 -3.142 inf -inf -inf
+ -1.047 -3.142 inf -inf -inf
+ -0.838 -3.142 inf -inf -inf
+ -0.628 -3.142 inf -inf -inf
+ -0.419 -3.142 inf -inf -inf
+ -0.209 -3.142 inf -inf -inf
+ 0.000 -3.142 inf -inf -inf
+ 0.209 -3.142 inf -inf -inf
+ 0.419 -3.142 inf -inf -inf
+ 0.628 -3.142 inf -inf -inf
+ 0.838 -3.142 inf -inf -inf
+ 1.047 -3.142 inf -inf -inf
+ 1.257 -3.142 inf -inf -inf
+ 1.466 -3.142 inf -inf -inf
+ 1.676 -3.142 inf -inf -inf
+ 1.885 -3.142 inf -inf -inf
+ 2.094 -3.142 inf -inf -inf
+ 2.304 -3.142 inf -inf -inf
+ 2.513 -3.142 inf -inf -inf
+ 2.723 -3.142 inf -inf -inf
+ 2.932 -3.142 inf -inf -inf
+
+ -3.142 -2.932 inf -inf -inf
+ -2.932 -2.932 inf -inf -inf
+ -2.723 -2.932 inf -inf -inf
+ -2.513 -2.932 inf -inf -inf
+ -2.304 -2.932 inf -inf -inf
+ -2.094 -2.932 inf -inf -inf
+ -1.885 -2.932 inf -inf -inf
+ -1.676 -2.932 inf -inf -inf
+ -1.466 -2.932 inf -inf -inf
+ -1.257 -2.932 inf -inf -inf
+ -1.047 -2.932 inf -inf -inf
+ -0.838 -2.932 inf -inf -inf
+ -0.628 -2.932 inf -inf -inf
+ -0.419 -2.932 inf -inf -inf
+ -0.209 -2.932 inf -inf -inf
+ 0.000 -2.932 inf -inf -inf
+ 0.209 -2.932 inf -inf -inf
+ 0.419 -2.932 inf -inf -inf
+ 0.628 -2.932 inf -inf -inf
+ 0.838 -2.932 inf -inf -inf
+ 1.047 -2.932 inf -inf -inf
+ 1.257 -2.932 inf -inf -inf
+ 1.466 -2.932 inf -inf -inf
+ 1.676 -2.932 inf -inf -inf
+ 1.885 -2.932 inf -inf -inf
+ 2.094 -2.932 inf -inf -inf
+ 2.304 -2.932 inf -inf -inf
+ 2.513 -2.932 inf -inf -inf
+ 2.723 -2.932 inf -inf -inf
+ 2.932 -2.932 inf -inf -inf
+
+ -3.142 -2.723 inf -inf -inf
+ -2.932 -2.723 inf -inf -inf
+ -2.723 -2.723 inf -inf -inf
+ -2.513 -2.723 inf -inf -inf
+ -2.304 -2.723 inf -inf -inf
+ -2.094 -2.723 inf -inf -inf
+ -1.885 -2.723 inf -inf -inf
+ -1.676 -2.723 inf -inf -inf
+ -1.466 -2.723 inf -inf -inf
+ -1.257 -2.723 inf -inf -inf
+ -1.047 -2.723 inf -inf -inf
+ -0.838 -2.723 inf -inf -inf
+ -0.628 -2.723 inf -inf -inf
+ -0.419 -2.723 inf -inf -inf
+ -0.209 -2.723 inf -inf -inf
+ 0.000 -2.723 inf -inf -inf
+ 0.209 -2.723 inf -inf -inf
+ 0.419 -2.723 inf -inf -inf
+ 0.628 -2.723 inf -inf -inf
+ 0.838 -2.723 inf -inf -inf
+ 1.047 -2.723 inf -inf -inf
+ 1.257 -2.723 inf -inf -inf
+ 1.466 -2.723 inf -inf -inf
+ 1.676 -2.723 inf -inf -inf
+ 1.885 -2.723 inf -inf -inf
+ 2.094 -2.723 inf -inf -inf
+ 2.304 -2.723 inf -inf -inf
+ 2.513 -2.723 inf -inf -inf
+ 2.723 -2.723 inf -inf -inf
+ 2.932 -2.723 inf -inf -inf
+
+ -3.142 -2.513 inf -inf -inf
+ -2.932 -2.513 inf -inf -inf
+ -2.723 -2.513 inf -inf -inf
+ -2.513 -2.513 inf -inf -inf
+ -2.304 -2.513 inf -inf -inf
+ -2.094 -2.513 inf -inf -inf
+ -1.885 -2.513 inf -inf -inf
+ -1.676 -2.513 inf -inf -inf
+ -1.466 -2.513 inf -inf -inf
+ -1.257 -2.513 inf -inf -inf
+ -1.047 -2.513 inf -inf -inf
+ -0.838 -2.513 inf -inf -inf
+ -0.628 -2.513 15.984 43262386663.464 43025198273.467
+ -0.419 -2.513 12.568 174897020.606 145484384.319
+ -0.209 -2.513 10.157 4018664.338 2629628.494
+ 0.000 -2.513 8.322 253241.973 124510.950
+ 0.209 -2.513 6.987 38794.311 13699.316
+ 0.419 -2.513 6.086 13788.601 3117.792
+ 0.628 -2.513 5.598 15174.474 1405.030
+ 0.838 -2.513 5.516 -35365.000 1228.220
+ 1.047 -2.513 5.785 -13583.003 1904.980
+ 1.257 -2.513 6.379 -20195.463 5062.078
+ 1.466 -2.513 7.358 -66981.892 25584.462
+ 1.676 -2.513 8.783 -523590.769 271278.726
+ 1.885 -2.513 10.705 -10061191.619 6586427.539
+ 2.094 -2.513 13.215 -534468112.531 423865049.458
+ 2.304 -2.513 inf -inf -inf
+ 2.513 -2.513 inf -inf -inf
+ 2.723 -2.513 inf -inf -inf
+ 2.932 -2.513 inf -inf -inf
+
+ -3.142 -2.304 inf -inf -inf
+ -2.932 -2.304 inf -inf -inf
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diff --git a/regtest/rt52/Makefile b/regtest/rt52/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..275c4b5047f2509524b2668bed0bf653cf31e703
--- /dev/null
+++ b/regtest/rt52/Makefile
@@ -0,0 +1 @@
+include ../scripts/test.make
diff --git a/regtest/rt52/config b/regtest/rt52/config
new file mode 100644
index 0000000000000000000000000000000000000000..b58ed5d51369d40e1535c2f017ae3ff90132a828
--- /dev/null
+++ b/regtest/rt52/config
@@ -0,0 +1,4 @@
+type=sum_hills
+# this is to test the welltempered negbias
+arg=" --negbias --bin 30,30 --hills HILLS_t2 --fmt %8.3f "
+extra_files="../trajectories/HILLS_t2 "
diff --git a/regtest/rt52/negativebias.dat.reference b/regtest/rt52/negativebias.dat.reference
new file mode 100644
index 0000000000000000000000000000000000000000..2c90ccafca686269002effdad1a292b5309dc097
--- /dev/null
+++ b/regtest/rt52/negativebias.dat.reference
@@ -0,0 +1,938 @@
+#! FIELDS t1 t2 file.free der_t1 der_t2
+#! SET min_t1 -pi
+#! SET max_t1 pi
+#! SET nbins_t1 30
+#! SET periodic_t1 true
+#! SET min_t2 -pi
+#! SET max_t2 pi
+#! SET nbins_t2 30
+#! SET periodic_t2 true
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diff --git a/regtest/trajectories/HILLS_t1 b/regtest/trajectories/HILLS_t1
new file mode 100644
index 0000000000000000000000000000000000000000..9f31c6fa2920dabeaeb0b9fcd5c62cd472c6774e
--- /dev/null
+++ b/regtest/trajectories/HILLS_t1
@@ -0,0 +1,552 @@
+#! FIELDS time t1 t2 sigma_t1_t1 sigma_t2_t2 sigma_t2_t1 height biasf
+#! SET multivariate true
+#! SET min_t1 -pi
+#! SET max_t1 pi
+#! SET min_t2 -pi
+#! SET max_t2 pi
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diff --git a/regtest/trajectories/HILLS_t1a b/regtest/trajectories/HILLS_t1a
new file mode 100644
index 0000000000000000000000000000000000000000..580bc4359d82862c373277e3f7e3f84a0510a80b
--- /dev/null
+++ b/regtest/trajectories/HILLS_t1a
@@ -0,0 +1,307 @@
+#! FIELDS time t1 t2 sigma_t1_t1 sigma_t2_t2 sigma_t2_t1 height biasf
+#! SET multivariate true
+#! SET min_t1 -pi
+#! SET max_t1 pi
+#! SET min_t2 -pi
+#! SET max_t2 pi
+ 0 -1.424808524592224 1.14577785254975 0.1996044297033504 0.185975423426183 -0.09945972007468945 0.8 1
+ 1 -1.432508972185101 1.293913427573603 0.2308774921575642 0.1837109836071724 -0.09575109277421562 0.8 1
+ 2 -1.489447585045818 1.322799823647455 0.2040974387584163 0.1795653436241124 -0.09347200095045653 0.8 1
+ 3 -1.504649233341483 1.320873365053123 0.2045724380978325 0.1811382440173119 -0.08588619884381195 0.8 1
+ 4 -1.327896452714425 1.212635428855684 0.2248365510183909 0.1796169837004108 -0.1053689100995705 0.8 1
+ 5 -1.43035657733661 1.237078301248813 0.2169461299280759 0.1799621887476441 -0.08465669084438043 0.8 1
+ 6 -1.477726160121185 1.312637526712639 0.2099057763649145 0.1825957562764426 -0.09600935929337413 0.8 1
+ 7 -1.479596692598478 1.363776410892921 0.204121001000592 0.1771063230921403 -0.08581507562834841 0.8 1
+ 8 -1.480293331424622 1.218848953661794 0.2124966145200642 0.1873357483421109 -0.092913250407423 0.8 1
+ 9 -1.427033686954005 1.182896731171828 0.2194950534801347 0.1837849222461843 -0.1034302703580062 0.8 1
+ 10 -1.381487523544749 1.360234248958424 0.2242621709159962 0.1798742588956753 -0.09985026804808993 0.8 1
+ 11 -1.534059148455694 1.231431388396943 0.2009316114168879 0.1819574093024765 -0.1090015401815523 0.8 1
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diff --git a/regtest/trajectories/HILLS_t1b b/regtest/trajectories/HILLS_t1b
new file mode 100644
index 0000000000000000000000000000000000000000..b7b4fd8711a74362b0ab2bd8df54d877369d0b5c
--- /dev/null
+++ b/regtest/trajectories/HILLS_t1b
@@ -0,0 +1,251 @@
+#! FIELDS time t1 t2 sigma_t1_t1 sigma_t2_t2 sigma_t2_t1 height biasf
+#! SET multivariate true
+#! SET min_t1 -pi
+#! SET max_t1 pi
+#! SET min_t2 -pi
+#! SET max_t2 pi
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diff --git a/regtest/trajectories/HILLS_t2 b/regtest/trajectories/HILLS_t2
new file mode 100644
index 0000000000000000000000000000000000000000..fc25daac4676cc5341fe6589a033df6eed0bf887
--- /dev/null
+++ b/regtest/trajectories/HILLS_t2
@@ -0,0 +1,552 @@
+#! FIELDS time t1 t2 sigma_t1_t1 sigma_t2_t2 sigma_t2_t1 height biasf
+#! SET multivariate true
+#! SET min_t1 -pi
+#! SET max_t1 pi
+#! SET min_t2 -pi
+#! SET max_t2 pi
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+ 482 1.008002724405008 -1.357285600339212 0.2490595895942094 0.1790186521272092 -0.1322483886848529 0.557446218642016 8
+ 483 1.062507770969275 -1.503728598971572 0.2348415903607003 0.1744486625108914 -0.1032609460869341 0.4997667904657615 8
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+ 501 1.128661471200077 -1.36169680615064 0.2485953421750424 0.1735843696062148 -0.1143395679711645 0.4853852868159809 8
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+ 503 1.269592189845208 -1.473247688883322 0.2206577454753056 0.1693600774637983 -0.09532543668176791 0.5483149105995005 8
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+ 505 1.158636114440372 -1.353366820151326 0.2437246956589591 0.1809665593498526 -0.1117794469980945 0.487434831586327 8
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+ 511 1.143577796316047 -1.295741812478883 0.2280133394520714 0.184224036858219 -0.1020120522783246 0.4801096491729551 8
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+ 514 1.211808683779995 -1.301170176363247 0.2501823518143336 0.1768119744315894 -0.1061635071881397 0.5141157347751432 8
+ 515 1.093342372824426 -1.259260758372958 0.2522055021713066 0.1858591541877924 -0.1227921871472212 0.4446269689099724 8
+ 516 1.338966772652771 -1.379155540534158 0.2293512460974353 0.1734855813743603 -0.08605607174253779 0.5724871877530879 8
+ 517 1.125435226286642 -1.441706671101739 0.2300166041268988 0.1761437775216765 -0.1125611294026384 0.3253497535110459 8
+ 518 1.154420953036754 -1.309119365308913 0.248631465976547 0.1875596383461131 -0.1207613060200511 0.4129944630603679 8
+ 519 1.114939075672312 -1.230168807933498 0.2537884830758311 0.1853482100192874 -0.1109936353127685 0.4685170424252667 8
+ 520 1.215300086147705 -1.208707632235098 0.2303812525074643 0.1856842423025592 -0.1324279902395933 0.578601034099906 8
+ 521 1.186516203175029 -1.22896721261743 0.2385071675366631 0.1807775584509803 -0.1278569054272439 0.5062849333245686 8
+ 522 1.289467696542094 -1.329866004234513 0.2143539582783476 0.179335143638845 -0.09263634079455457 0.4902992589734778 8
+ 523 1.160776059782379 -1.400348058452916 0.2354109302730039 0.18004395079631 -0.1195303160243807 0.3255902120406196 8
+ 524 1.21247708195138 -1.330578972286504 0.2195624909179788 0.180879685950969 -0.1004331248030112 0.3939747671415983 8
+ 525 1.170668384173625 -1.102072009600034 0.2400855863688732 0.1763351417355446 -0.1217378219657353 0.6468310596978516 8
+ 526 1.219935802817217 -1.410018972607761 0.2157169497259513 0.1681114404638895 -0.0949726749706746 0.349373534769143 8
+ 527 1.363745739592401 -1.278125404728509 0.2294612589497 0.1728938322722866 -0.1007657111976283 0.5933686723900976 8
+ 528 1.118868070085262 -1.207286399436386 0.2404793054176743 0.1857865349354267 -0.1114632638017722 0.4269244237488632 8
+ 529 1.282891516169546 -1.230276955619251 0.241021750573181 0.1776619492963554 -0.1049393117532937 0.5249401430970633 8
+ 530 1.052741645300939 -1.27969343623653 0.235881197060595 0.1789902804485396 -0.1216122467202147 0.3153734668104274 8
+ 531 1.292430209746043 -1.286906205170688 0.2312513752440117 0.1831748436760601 -0.111484636914 0.4572419230576192 8
+ 532 1.107119165008242 -1.190727705243268 0.2473327363757135 0.1819700639222043 -0.1257109553434963 0.4125044452633039 8
+ 533 1.300573755341897 -1.215301168873406 0.2276548013878991 0.1883665301358023 -0.1260285762917403 0.5276654093188964 8
+ 534 1.20798703611322 -1.150369123069543 0.2374595402317168 0.1818839766206543 -0.1206840968500498 0.5113084220898099 8
+ 535 1.249979522894966 -1.214490495510882 0.2252687704405386 0.1756331191120712 -0.1088233402798971 0.4513747243611001 8
+ 536 1.366393465051124 -1.324324112303921 0.2285687119075262 0.1839641770083863 -0.1069845257043485 0.4682204076116361 8
+ 537 1.225564624595207 -1.310266851211971 0.2132059779745492 0.1777863590806153 -0.1007248510665616 0.3332068658744309 8
+ 538 1.219870894701222 -1.074698568021259 0.2358335257255031 0.1768680473651405 -0.1222972451325765 0.5980889767182387 8
+ 539 1.241941824862552 -1.332611618262082 0.2139531908448079 0.1715426084567285 -0.09254518125260307 0.3239216282211099 8
+ 540 1.380395268143937 -1.187093375590537 0.2298626095410703 0.1825254886260181 -0.1044098696084825 0.5890106354275946 8
+ 541 1.151094492700639 -1.077674255743545 0.2463365935512581 0.1839413660595528 -0.1191137936745574 0.5181162345242708 8
+ 542 1.290636497336896 -1.194097549702559 0.2344436895072253 0.1735475363008475 -0.1054086017891464 0.4513296110969099 8
+ 543 1.242196050651094 -1.190540115732111 0.2412609017589802 0.1833606182363328 -0.1166101344015936 0.4042378232893683 8
+ 544 1.260394746805629 -1.230042622592119 0.237660113724679 0.1877275815066411 -0.1124686108325473 0.3716841692840094 8
+ 545 1.187094724238149 -1.04884257940974 0.2379450155063451 0.1929378108668414 -0.1218963340743597 0.5413899238406752 8
diff --git a/src/cltools/SumHills.cpp b/src/cltools/SumHills.cpp
index 7d1f716e8e4185212f5685282a4656efe41121fe..eb9215a1ab63c6cb8a17b5b77f0936d1910d9756 100644
--- a/src/cltools/SumHills.cpp
+++ b/src/cltools/SumHills.cpp
@@ -44,6 +44,8 @@ namespace cltools {
/*
sum_hills is a tool that allows one to to use plumed to post-process an existing hills/colvar file
+\par Examples
+
a typical case is about the integration of a hills file:
\verbatim
@@ -126,6 +128,31 @@ plumed sum_hills --hills --histo PATHTOMYCOLVARORHILLSFILE --sigma 0.2,0.2 --kt
\endverbatim
The two files can be eventually the same
+Another interesting thing one can do is monitor the difference in blocks as a metadynamics goes on.
+When the bias deposited is constant over the whole domain one can consider to be at convergence.
+This can be done with the --nohistory keyword
+
+\verbatim
+plumed sum_hills --stride 300 --hills PATHTOMYHILLSFILE --nohistory
+\endverbatim
+
+and similarly one can do the same for an histogram file
+
+\verbatim
+plumed sum_hills --histo PATHTOMYCOLVARORHILLSFILE --sigma 0.2,0.2 --kt 0.6 --nohistory
+\endverbatim
+
+just to check the hypothetical free energy calculated in single blocks of time during a simulation
+and not in a cumulative way
+
+Output format can be controlled via the --fmt field
+
+\verbatim
+plumed sum_hills --hills PATHTOMYHILLSFILE --fmt %8.3f
+\endverbatim
+
+where here we chose a float with length of 8 and 3 digits
+
*/
//+ENDPLUMEDOC
@@ -155,6 +182,8 @@ void CLToolSumHills::registerKeywords( Keywords& keys ){
keys.add("optional","--kt","specify temperature for integrating out variables");
keys.add("optional","--sigma"," a vector that specify the sigma for binning (only needed when doing histogram ");
keys.addFlag("--negbias",false," print the negative bias instead of the free energy (only needed with welltempered runs and flexible hills) ");
+ keys.addFlag("--nohistory",false," to be used with --stride: it splits the bias/histogram in pieces without previous history ");
+ keys.add("optional","--fmt","specify the output format");
}
CLToolSumHills::CLToolSumHills(const CLToolOptions& co ):
@@ -254,6 +283,7 @@ int CLToolSumHills::main(FILE* in,FILE*out,Communicator& pc){
ss="setNatoms";
plumed.cmd(ss,&nn);
ss="init";
+ if(Communicator::initialized()) plumed.cmd("setMPIComm",&pc.Get_comm());
plumed.cmd("init",&nn);
vector <bool> isdone(cvs.size(),false);
for(int i=0;i<cvs.size();i++){
@@ -391,6 +421,11 @@ int CLToolSumHills::main(FILE* in,FILE*out,Communicator& pc){
std::string stride; stride="";
if(parse("--stride",stride)){
actioninput.push_back("INITSTRIDE="+stride);
+ bool nohistory;
+ parseFlag("--nohistory",nohistory);
+ if(nohistory){
+ actioninput.push_back("NOHISTORY");
+ }
}
if(idw.size()!=0){
addme="PROJ=";
@@ -417,6 +452,12 @@ int CLToolSumHills::main(FILE* in,FILE*out,Communicator& pc){
actioninput.push_back("NEGBIAS");
}
+
+ std::string fmt;fmt="";
+ parse("--fmt",fmt);
+ if(fmt!="")actioninput.push_back("FMT="+fmt);
+
+
// for(unsigned i=0;i< actioninput.size();i++){
// cerr<<"AA "<<actioninput[i]<<endl;
// }
@@ -461,10 +502,10 @@ bool CLToolSumHills::findCvsAndPeriodic(std::string filename, std::vector< std::
ss.push_back(fields[i]);
cvs.push_back(ss);
}
- std::cerr<<"found variable number "<<cvs.size()<<" : "<<cvs.back()[0]<<std::endl;
- if((cvs.back()).size()!=1){
- std::cerr<<"component "<<(cvs.back()).back()<<std::endl;
- }
+ //std::cerr<<"found variable number "<<cvs.size()<<" : "<<cvs.back()[0]<<std::endl;
+ //if((cvs.back()).size()!=1){
+ // std::cerr<<"component "<<(cvs.back()).back()<<std::endl;
+ //}
// get periodicity
pmin.push_back("none");
pmax.push_back("none");
@@ -475,14 +516,14 @@ bool CLToolSumHills::findCvsAndPeriodic(std::string filename, std::vector< std::
pmin[pmin.size()-1]=val;
// std::cerr<<"found min : "<<pmin.back()<<std::endl;
}
- std::cerr<<"found min : "<<pmin.back()<<std::endl;
+ //std::cerr<<"found min : "<<pmin.back()<<std::endl;
if(ifile.FieldExist("max_"+mm)){
std::string val;
ifile.scanField("max_"+mm,val);
pmax[pmax.size()-1]=val;
// std::cerr<<"found max : "<<pmax.back()<<std::endl;
}
- std::cerr<<"found max : "<<pmax.back()<<std::endl;
+ //std::cerr<<"found max : "<<pmax.back()<<std::endl;
}
}
// is multivariate ???
diff --git a/src/function/FuncSumHills.cpp b/src/function/FuncSumHills.cpp
index f2929f39e01f30323cd9eee1d723c6a0aeb5b9a2..200948711d4cca58bc1039fdadf82a1ad23bde3a 100644
--- a/src/function/FuncSumHills.cpp
+++ b/src/function/FuncSumHills.cpp
@@ -22,6 +22,7 @@
#include "ActionRegister.h"
#include "Function.h"
#include "tools/Exception.h"
+#include "tools/Communicator.h"
#include "tools/BiasRepresentation.h"
#include "tools/File.h"
#include "tools/Tools.h"
@@ -35,6 +36,13 @@ namespace function{
//+PLUMEDOC FUNCTION FUNCSUMHILLS
/*
+This function is intended to be called by the command line tool sum_hills
+and it is meant to integrate a HILLS file or an HILLS file interpreted as
+a histogram i a variety of ways. Therefore it is not expected that you use this
+during your dynamics (it will crash!)
+
+In the future one could implement periodic integration during the metadynamics
+or straightforward MD as a tool to check convergence
*/
//+ENDPLUMEDOC
@@ -71,6 +79,7 @@ bool FilesHandler::readBunch(BiasRepresentation *br , unsigned stride = -1){
bool morefiles; morefiles=true;
if(parallelread){
(*log)<<" doing parallelread \n";
+ plumed_merror("parallelread is not yet implemented !!!");
}else{
(*log)<<" doing serialread \n";
// read one by one hills
@@ -169,8 +178,9 @@ class FuncSumHills :
int initstride;
bool iscltool,integratehills,integratehisto,parallelread;
bool negativebias;
+ bool nohistory;
double beta;
- string outhills,outhisto;
+ string outhills,outhisto,fmt;
BiasRepresentation *biasrep;
BiasRepresentation *historep;
public:
@@ -201,6 +211,8 @@ void FuncSumHills::registerKeywords(Keywords& keys){
keys.addFlag("ISCLTOOL",true,"use via plumed commandline: calculate at read phase and then go");
keys.addFlag("PARALLELREAD",false,"read parallel HILLS file");
keys.addFlag("NEGBIAS",false,"dump negative bias ( -bias ) instead of the free energy: needed in welltempered with flexible hills ");
+ keys.addFlag("NOHISTORY",false,"to be used with INITSTRIDE: it splits the bias/histogram in pieces without previous history ");
+ keys.add("optional","FMT","the format that should be used to output real numbers");
}
FuncSumHills::FuncSumHills(const ActionOptions&ao):
@@ -212,8 +224,14 @@ integratehills(false),
integratehisto(false),
parallelread(false),
negativebias(false),
+nohistory(false),
+fmt("%14.9f"),
beta(-1.)
{
+
+ // format
+ parse("FMT",fmt);
+ log<<" Output format is "<<fmt<<"\n";
// here read
// Grid Stuff
vector<std::string> gmin;
@@ -330,6 +348,8 @@ beta(-1.)
outhills="fes.dat";outhisto="correction.dat";}
else{outhills="fes_";outhisto="correction_";
log<<" Doing integration slices every "<<initstride<<" kernels\n";
+ parseFlag("NOHISTORY",nohistory);
+ if(nohistory)log<<" nohistory: each stride block has no memory of the previous block\n";
}
//what might it be this?
@@ -390,43 +410,54 @@ beta(-1.)
int nfiles=0;
bool ibias=integratehills; bool ihisto=integratehisto;
while(true){
- if( integratehills && ibias ){ log<<" reading hills: \n"; ibias=hillsHandler->readBunch(biasrep,initstride) ; log<<"\n"; }
- if( integratehisto && ihisto ){ log<<" reading histogram: \n"; ihisto=histoHandler->readBunch(historep,initstride) ; log<<"\n"; }
+ if( integratehills && ibias ){
+ if(nohistory){biasrep->clear();log<<" clearing history before reading a new block\n";};
+ log<<" reading hills: \n";
+ ibias=hillsHandler->readBunch(biasrep,initstride) ; log<<"\n";
+ }
+
+ if( integratehisto && ihisto ){
+ if(nohistory){historep->clear();log<<" clearing history before reading a new block\n";};
+ log<<" reading histogram: \n";
+ ihisto=histoHandler->readBunch(historep,initstride) ; log<<"\n";
+ }
+
// dump: need to project?
if(proj.size()!=0){
if(integratehills){
- log<<" Projecting on subgrid... \n";
+ log<<" Bias: Projecting on subgrid... \n";
BiasWeight *Bw=new BiasWeight(beta);
- WeightBase *Wb=dynamic_cast<WeightBase*>(Bw);
Grid biasGrid=*(biasrep->getGridPtr());
- Grid smallGrid=biasGrid.project(proj,Wb);
+ Grid smallGrid=biasGrid.project(proj,Bw);
OFile gridfile; gridfile.link(*this);
std::ostringstream ostr;ostr<<nfiles;
string myout;
if(initstride>0){ myout=outhills+ostr.str()+".dat" ;}else{myout=outhills;}
- log<<" Writing subgrid on file "<<myout<<" \n";
+ log<<" Bias: Writing subgrid on file "<<myout<<" \n";
gridfile.open(myout);
-
+ smallGrid.setOutputFmt(fmt);
smallGrid.writeToFile(gridfile);
gridfile.close();
if(!ibias)integratehills=false;// once you get to the final bunch just give up
+
}
if(integratehisto){
+ log<<" Histo: Projecting on subgrid... \n";
ProbWeight *Pw=new ProbWeight(beta);
- WeightBase *Wb=dynamic_cast<WeightBase*>(Pw);
Grid histoGrid=*(historep->getGridPtr());
- Grid smallGrid=histoGrid.project(proj,Wb);
+ Grid smallGrid=histoGrid.project(proj,Pw);
OFile gridfile; gridfile.link(*this);
std::ostringstream ostr;ostr<<nfiles;
string myout;
if(initstride>0){ myout=outhisto+ostr.str()+".dat" ;}else{myout=outhisto;}
- log<<" Writing subgrid on file "<<myout<<" \n";
+ log<<" Histo: Writing subgrid on file "<<myout<<" \n";
gridfile.open(myout);
+ smallGrid.setOutputFmt(fmt);
smallGrid.writeToFile(gridfile);
gridfile.close();
@@ -447,6 +478,7 @@ beta(-1.)
log<<" Writing full grid on file "<<myout<<" \n";
gridfile.open(myout);
+ biasGrid.setOutputFmt(fmt);
biasGrid.writeToFile(gridfile);
gridfile.close();
// rescale back prior to accumulate
@@ -465,6 +497,7 @@ beta(-1.)
log<<" Writing full grid on file "<<myout<<" \n";
gridfile.open(myout);
+ histoGrid.setOutputFmt(fmt);
histoGrid.writeToFile(gridfile);
gridfile.close();
diff --git a/src/tools/BiasRepresentation.cpp b/src/tools/BiasRepresentation.cpp
index 6861256ea95ca82c60347f4e70ccf641a6da18d9..2cd5fe7d8e920fb7466075e9ccac4fb2d16dd40b 100644
--- a/src/tools/BiasRepresentation.cpp
+++ b/src/tools/BiasRepresentation.cpp
@@ -240,7 +240,18 @@ void BiasRepresentation::getMinMaxBin(vector<double> &vmin, vector<double> &vmax
vbin[j]=static_cast<unsigned>(ceil((vmax[j]-vmin[j])/binsize[j]) );
}
}
-
+void BiasRepresentation::clear(){
+ // clear the hills
+ for(vector<KernelFunctions*>::const_iterator it = hills.begin(); it != hills.end(); it++)
+ {
+ delete *it;
+ }
+ hills.clear();
+ // clear the grid
+ if(hasgrid){
+ BiasGrid_->clear();
+ }
+}
}
diff --git a/src/tools/BiasRepresentation.h b/src/tools/BiasRepresentation.h
index ded016794c5859cb5f780393387f61f7c577bfe6..836e743c65cd764a7054100caeb0c4ff9f7089eb 100644
--- a/src/tools/BiasRepresentation.h
+++ b/src/tools/BiasRepresentation.h
@@ -44,24 +44,44 @@ namespace PLMD{
class BiasRepresentation {
public:
+ /// create a bias representation from a list of pointer to values
BiasRepresentation(vector<Value*> tmpvalues, Communicator &cc );
+ /// create a bias using explicit sigma in input (needed for histogram building)
BiasRepresentation(vector<Value*> tmpvalues, Communicator &cc , vector<double> sigma);
+ /// create a bias containing a grid representation
BiasRepresentation(vector<Value*> tmpvalues, Communicator &cc , vector<string> gmin, vector<string> gmax, vector<unsigned> nbin );
+ /// create a histogram with grid representation and sigmas in input
BiasRepresentation(vector<Value*> tmpvalues, Communicator &cc , vector<string> gmin, vector<string> gmax, vector<unsigned> nbin , vector<double> sigma);
+ /// retrieve the number of dimension of the representation
unsigned getNumberOfDimensions();
+ /// add the grid to the representation
void addGrid( vector<string> gmin, vector<string> gmax, vector<unsigned> nbin );
+ /// push a kernel on the representation (includes widths and height)
void pushKernel( IFile * ff);
+ /// set the flag that rescales the free energy to the bias
void setRescaledToBias(bool rescaled);
+ /// check if the representation is rescaled to the bias
const bool & isRescaledToBias();
+ /// check if the sigma values are already provided (in case of a histogram representation with input sigmas)
bool hasSigmaInInput();
+ /// get the names of the variables
vector<string> getNames();
+ /// get the pointer to the values
const vector<Value*> & getPtrToValues();
+ /// get the number of kernels contained in the representation
int getNumberOfKernels();
+ /// get the name of the i-th value
const string & getName(unsigned i);
+ /// get a pointer to a specific value
Value* getPtrToValue(unsigned i);
+ /// get the pointer to the grid
Grid* getGridPtr();
+ /// get a new histogram point from a file
KernelFunctions* readFromPoint(IFile *ifile);
+ /// get an automatic min/max from the set so to know how to configure the grid
void getMinMaxBin(vector<double> &vmin, vector<double> &vmax, vector<unsigned> &vbin);
+ /// clear the representation (grid included)
+ void clear();
private:
int ndim;
bool hasgrid;
diff --git a/src/tools/Grid.cpp b/src/tools/Grid.cpp
index d27a45938007d119d973bca7758de443bf06845c..42726d5892361b46549e5d433cfd58393609634b 100644
--- a/src/tools/Grid.cpp
+++ b/src/tools/Grid.cpp
@@ -24,6 +24,7 @@
#include <iostream>
#include <sstream>
#include <cstdio>
+#include <cfloat>
#include "Grid.h"
#include "Tools.h"
@@ -73,6 +74,7 @@ Grid::Grid(const std::string& funcl, const std::vector<string> &names, const std
void Grid::Init(const std::string& funcl, const std::vector<std::string> &names, const vector<std::string> & gmin,
const std::vector<std::string> & gmax, const std::vector<unsigned> & nbin, bool dospline, bool usederiv, bool doclear,
const std::vector<bool> &isperiodic, const std::vector<std::string> &pmin, const std::vector<std::string> &pmax ){
+ fmt_="%14.9f";
// various checks
plumed_massert(names.size()==gmin.size(),"grid dimensions in input do not match number of arguments");
plumed_massert(names.size()==nbin.size(),"grid dimensions in input do not match number of arguments");
@@ -343,6 +345,27 @@ double Grid::getValue(unsigned index) const {
return grid_[index];
}
+double Grid::getMinValue() const {
+ double minval;
+ minval=DBL_MAX;
+ for(unsigned i=0;i<grid_.size();++i){
+ if(grid_[i]<minval)minval=grid_[i];
+ }
+ return minval;
+}
+
+double Grid::getMaxValue() const {
+ double maxval;
+ maxval=DBL_MIN;
+ for(unsigned i=0;i<grid_.size();++i){
+ if(grid_[i]>maxval)maxval=grid_[i];
+ }
+ return maxval;
+}
+
+
+
+
double Grid::getValue(const vector<unsigned> & indices) const {
return getValue(getIndex(indices));
}
@@ -510,9 +533,9 @@ void Grid::writeToFile(OFile& ofile){
if( pbc_[j] ) ofile.printField("periodic_" + argnames[j], "true" );
else ofile.printField("periodic_" + argnames[j], "false" );
}
- for(unsigned j=0;j<dimension_;++j){ ofile.fmtField(" %14.9f"); ofile.printField(argnames[j],xx[j]); }
- ofile.fmtField(" %14.9f"); ofile.printField(funcname,f);
- if(usederiv_) for(unsigned j=0;j<dimension_;++j){ ofile.fmtField(" %14.9f"); ofile.printField("der_" + argnames[j] ,der[j]); }
+ for(unsigned j=0;j<dimension_;++j){ ofile.fmtField(" "+fmt_); ofile.printField(argnames[j],xx[j]); }
+ ofile.fmtField(" "+fmt_); ofile.printField(funcname,f);
+ if(usederiv_) for(unsigned j=0;j<dimension_;++j){ ofile.fmtField(" "+fmt_); ofile.printField("der_" + argnames[j] ,der[j]); }
ofile.printField();
}
}
@@ -656,7 +679,7 @@ void SparseGrid::writeToFile(OFile& ofile){
vector<double> der(dimension_);
double f;
writeHeader(ofile);
- ofile.fmtField(" %14.9f");
+ ofile.fmtField(" "+fmt_);
for(iterator it=map_.begin();it!=map_.end();++it){
unsigned i=(*it).first;
xx=getPoint(i);
@@ -681,7 +704,8 @@ void SparseGrid::writeToFile(OFile& ofile){
void Grid::projectOnLowDimension(double &val, std::vector<int> &vHigh, WeightBase * ptr2obj ){
unsigned i=0;
for(i=0;i<vHigh.size();i++){
- if(vHigh[i]<0){
+ if(vHigh[i]<0){// this bin needs to be integrated out
+ // parallelize here???
for(unsigned j=0;j<(getNbin())[i];j++){
vHigh[i]=int(j);
projectOnLowDimension(val,vHigh,ptr2obj); // recursive function: this is the core of the mechanism
@@ -690,6 +714,7 @@ void Grid::projectOnLowDimension(double &val, std::vector<int> &vHigh, WeightBas
return; //
}
}
+ // when there are no more bin to dig in then retrieve the value
if(i==vHigh.size()){
//std::cerr<<"POINT: ";
//for(unsigned j=0;j<vHigh.size();j++){
@@ -706,7 +731,6 @@ void Grid::projectOnLowDimension(double &val, std::vector<int> &vHigh, WeightBas
double myv=getValue(vv);
val=ptr2obj->projectInnerLoop(val,myv) ;
// to be added: bias (same as before without negative sign)
-
//std::cerr<<" VAL: "<<val <<endl;
}
}
@@ -767,11 +791,22 @@ Grid Grid::project(const std::vector<std::string> & proj , WeightBase *ptr2obj )
v=smallgrid.getIndices(i);
std::vector<int> vHigh((getArgNames()).size(),-1);
for(unsigned j=0;j<dimMapping.size();j++)vHigh[dimMapping[j]]=int(v[j]);
- // the vector vhigh now contains at the beginning the index of the low dimension and -1 for the values that need to be calculated
+ // the vector vhigh now contains at the beginning the index of the low dimension and -1 for the values that need to be integrated
double initval=0.;
projectOnLowDimension(initval,vHigh, ptr2obj);
- // to integrate metadynamics
- smallgrid.setValue(i,ptr2obj->projectOuterLoop(initval));
+ smallgrid.setValue(i,initval);
+ }
+ // reset to zero just for biasing (this option can be evtl enabled in a future...)
+ //double vmin;vmin=-smallgrid.getMinValue()+1;
+ for(unsigned i=0;i<smallgrid.getSize();i++){
+ // //if(dynamic_cast<BiasWeight*>(ptr2obj)){
+ // // smallgrid.addValue(i,vmin);// go to 1
+ // //}
+ double vv=smallgrid.getValue(i);
+ smallgrid.setValue(i,ptr2obj->projectOuterLoop(vv));
+ // //if(dynamic_cast<BiasWeight*>(ptr2obj)){
+ // // smallgrid.addValue(i,-vmin);// bring back to the value
+ // //}
}
return smallgrid;
diff --git a/src/tools/Grid.h b/src/tools/Grid.h
index c3559e5b41b5e72467893323926531f73e278315..a9979d520b51bc807188693b71b1e8c04a238025 100644
--- a/src/tools/Grid.h
+++ b/src/tools/Grid.h
@@ -78,14 +78,14 @@ protected:
std::vector<bool> pbc_;
unsigned maxsize_, dimension_;
bool dospline_, usederiv_;
-
+ std::string fmt_; // format for output
/// get "neighbors" for spline
std::vector<unsigned> getSplineNeighbors(const std::vector<unsigned> & indices)const;
+
+public:
/// clear grid
virtual void clear();
-
-public:
/// this constructor here is Value-aware
Grid(const std::string& funcl, std::vector<Value*> args, const std::vector<std::string> & gmin,
const std::vector<std::string> & gmax, const std::vector<unsigned> & nbin, bool dospline,
@@ -149,6 +149,10 @@ public:
virtual double getValue(unsigned index) const;
virtual double getValue(const std::vector<unsigned> & indices) const;
virtual double getValue(const std::vector<double> & x) const;
+/// get minimum value
+ virtual double getMinValue() const;
+/// get maximum value
+ virtual double getMaxValue() const;
/// get grid value and derivatives
virtual double getValueAndDerivatives(unsigned index, std::vector<double>& der) const ;
virtual double getValueAndDerivatives(const std::vector<unsigned> & indices, std::vector<double>& der) const;
@@ -182,6 +186,8 @@ public:
/// to enable many types of weighting
Grid project( const std::vector<std::string> & proj , WeightBase *ptr2obj );
void projectOnLowDimension(double &val , std::vector<int> &varHigh, WeightBase* ptr2obj );
+/// set output format
+ void setOutputFmt(std::string ss){fmt_=ss;};
};
diff --git a/user-doc/Doxyfile b/user-doc/Doxyfile
index 81a9af89ee810790f328f47df82983728502e82b..e66ae729c5e9c34060572222600c61a0ad16fb0c 100644
--- a/user-doc/Doxyfile
+++ b/user-doc/Doxyfile
@@ -464,11 +464,9 @@ INPUT = IntroPP.txt \
AnalysisPP.txt \
ColvarPP.txt \
FunctionsPP.txt \
- ToolsPP.txt \
InstallationPP.txt \
WhatsNew.txt \
GlossaryPP.txt \
- Transition.txt \
TutorialsPP.txt \
tutorials \
automatic