diff --git a/regtest/dimred/rt-smap-ogrid/Makefile b/regtest/dimred/rt-smap-ogrid/Makefile deleted file mode 100644 index 3703b27cea227aa053fb6d1d73f861e4384dbcee..0000000000000000000000000000000000000000 --- a/regtest/dimred/rt-smap-ogrid/Makefile +++ /dev/null @@ -1 +0,0 @@ -include ../../scripts/test.make diff --git a/regtest/dimred/rt-smap-ogrid/config b/regtest/dimred/rt-smap-ogrid/config deleted file mode 100644 index bc4e14b1c2d401ec57fe18e4aaba972a0ee71644..0000000000000000000000000000000000000000 --- a/regtest/dimred/rt-smap-ogrid/config +++ /dev/null @@ -1,3 +0,0 @@ -type=driver -# this is to test a different name -arg="--plumed plumed.dat --noatoms" diff --git a/regtest/dimred/rt-smap-ogrid/plumed.dat b/regtest/dimred/rt-smap-ogrid/plumed.dat deleted file mode 100644 index 74c073f2c59c56af195e5efed8b7a1ca4bdb83d8..0000000000000000000000000000000000000000 --- a/regtest/dimred/rt-smap-ogrid/plumed.dat +++ /dev/null @@ -1,22 +0,0 @@ -d1: READ FILE=swiss.dat VALUES=c1 -d2: READ FILE=swiss.dat VALUES=c2 -d3: READ FILE=swiss.dat VALUES=c3 - -oo: EUCLIDEAN_DISSIMILARITIES ARG=d1,d2,d3 RUN=167 -ll: LANDMARK_SELECT_STRIDE USE_OUTPUT_DATA_FROM=oo NLANDMARKS=84 - -CLASSICAL_MDS ... - USE_OUTPUT_DATA_FROM=ll - NLOW_DIM=2 - LABEL=mds -... CLASSICAL_MDS - -SKETCHMAP_CONJGRAD ... - USE_OUTPUT_DATA_FROM=mds - HIGH_DIM_FUNCTION={SMAP R_0=4 A=3 B=2} - LOW_DIM_FUNCTION={SMAP R_0=4 A=1 B=2} - CGTOL=1E-4 LABEL=smap -... SKETCHMAP_CONJGRAD - -pp: PROJECT_ALL_ANALYSIS_DATA PROJECTION=smap USE_OUTPUT_DATA_FROM=oo CGTOL=1E-3 -OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=pp FMT=%8.2f FILE=projections diff --git a/regtest/dimred/rt-smap-ogrid/projections.reference b/regtest/dimred/rt-smap-ogrid/projections.reference deleted file mode 100644 index d8fab31183f76d66dc56726f78661b56e5669a32..0000000000000000000000000000000000000000 --- a/regtest/dimred/rt-smap-ogrid/projections.reference +++ /dev/null @@ -1,168 +0,0 @@ -#! FIELDS pp.1 pp.2 weight - 15.49 22.30 1.00 - 11.78 21.64 1.00 - 6.40 20.93 1.00 - 1.26 20.45 1.00 - -3.93 20.17 1.00 - -9.11 20.09 1.00 - -14.21 20.25 1.00 - -19.10 20.69 1.00 - -22.92 21.35 1.00 - 21.88 18.79 1.00 - 17.47 20.04 1.00 - 12.07 18.40 1.00 - 6.79 17.87 1.00 - 1.50 17.39 1.00 - -3.83 17.11 1.00 - -9.16 17.03 1.00 - -14.46 17.14 1.00 - -19.72 17.48 1.00 - -24.65 18.84 1.00 - 24.10 12.88 1.00 - 19.96 12.23 1.00 - 14.35 10.83 1.00 - 8.32 9.69 1.00 - 2.33 9.04 1.00 - -3.64 8.73 1.00 - -9.63 8.74 1.00 - -15.65 9.09 1.00 - -21.49 9.82 1.00 - -25.73 10.26 1.00 - 25.30 7.24 1.00 - 21.15 6.45 1.00 - 15.39 5.23 1.00 - 9.23 4.11 1.00 - 2.90 3.38 1.00 - -3.48 3.03 1.00 - -9.82 3.04 1.00 - -16.04 3.42 1.00 - -21.94 3.99 1.00 - -26.17 4.33 1.00 - 26.22 1.82 1.00 - 22.03 1.07 1.00 - 16.21 -0.02 1.00 - 10.05 -1.05 1.00 - 3.44 -1.64 1.00 - -3.38 -2.03 1.00 - -9.98 -2.19 1.00 - -16.23 -1.88 1.00 - -22.19 -1.45 1.00 - -26.45 -1.17 1.00 - 27.09 -3.52 1.00 - 22.90 -4.25 1.00 - 17.10 -5.21 1.00 - 11.32 -5.84 1.00 - 4.16 -5.52 1.00 - -3.64 -5.98 1.00 - -10.63 -7.13 1.00 - -16.48 -7.13 1.00 - -22.48 -6.83 1.00 - -26.75 -6.58 1.00 - 28.01 -8.91 1.00 - 23.88 -9.67 1.00 - 18.19 -10.62 1.00 - 13.46 -11.29 1.00 - -12.10 -12.86 1.00 - -16.89 -12.73 1.00 - -22.87 -12.45 1.00 - -27.20 -12.16 1.00 - 29.17 -15.05 1.00 - 25.01 -16.71 1.00 - 19.55 -17.68 1.00 - 14.77 -18.86 1.00 - -12.80 -21.39 1.00 - -17.72 -20.25 1.00 - -22.97 -20.01 1.00 - -27.87 -20.61 1.00 - 30.81 -22.41 1.00 - 26.23 -21.35 1.00 - 19.31 -21.24 1.00 - 15.82 -21.70 1.00 - -14.22 -24.06 1.00 - -17.98 -23.57 1.00 - -22.87 -23.33 1.00 - -26.72 -23.48 1.00 - 32.70 -24.49 1.00 - 29.38 -24.89 1.00 - 20.72 -24.39 1.00 - 14.50 -24.39 1.00 - -12.56 -26.65 1.00 - -18.26 -26.99 1.00 - -23.10 -26.74 1.00 - -28.73 -25.91 1.00 - 34.89 -26.23 1.00 - 32.75 -30.57 1.00 - 21.69 -33.32 1.00 - 12.65 -32.78 1.00 - -9.31 -34.52 1.00 - -17.13 -36.03 1.00 - -25.93 -35.46 1.00 - -34.47 -31.96 1.00 - 41.66 -30.89 1.00 - 36.93 -36.89 1.00 - 23.51 -41.43 1.00 - 13.37 -41.97 1.00 - -8.75 -43.61 1.00 - -17.36 -44.44 1.00 - -29.53 -42.97 1.00 - -43.00 -34.40 1.00 - 52.56 -26.26 1.00 - 38.60 -44.43 1.00 - 23.43 -48.37 1.00 - 13.48 -48.97 1.00 - 6.15 -49.35 1.00 - -0.86 -49.90 1.00 - -8.11 -50.59 1.00 - -17.61 -51.35 1.00 - -53.49 -13.55 1.00 - -55.06 -14.85 1.00 - 57.84 -5.80 1.00 - 36.38 -52.31 1.00 - 49.37 21.59 1.00 - 12.04 6.16 1.00 - 5.89 -53.97 1.00 - -55.29 19.91 1.00 - -7.09 -55.27 1.00 - -16.54 -56.23 1.00 - -12.99 4.73 1.00 - -19.42 6.01 1.00 - 45.41 33.21 1.00 - 36.19 40.37 1.00 - 24.38 47.20 1.00 - 11.97 6.69 1.00 - 5.31 -56.45 1.00 - -5.79 51.04 1.00 - -5.99 -57.77 1.00 - -6.86 4.81 1.00 - -13.08 5.23 1.00 - -19.49 6.24 1.00 - 35.53 40.19 1.00 - 28.21 41.78 1.00 - 19.76 44.58 1.00 - 11.87 7.16 1.00 - -9.14 -60.52 1.00 - -6.53 5.43 1.00 - -12.83 46.10 1.00 - -6.96 5.30 1.00 - -13.19 5.68 1.00 - -19.57 6.50 1.00 - 30.50 38.98 1.00 - 24.39 38.73 1.00 - 17.01 40.62 1.00 - 11.70 7.76 1.00 - 4.97 10.67 1.00 - -0.95 10.37 1.00 - -6.83 10.18 1.00 - -12.81 10.00 1.00 - -13.33 6.21 1.00 - -19.65 6.86 1.00 - 27.47 36.12 1.00 - 21.90 35.12 1.00 - 14.95 36.73 1.00 - 10.30 12.32 1.00 - 4.23 11.84 1.00 - -1.52 11.45 1.00 - -7.32 11.30 1.00 - -13.17 11.40 1.00 - -24.56 35.09 1.00 - -19.64 7.40 1.00 diff --git a/regtest/dimred/rt-smap-ogrid/swiss.dat b/regtest/dimred/rt-smap-ogrid/swiss.dat deleted file mode 100644 index 51fbeb0e376d5688673d220d0a029945f507eb96..0000000000000000000000000000000000000000 --- a/regtest/dimred/rt-smap-ogrid/swiss.dat +++ /dev/null @@ -1,169 +0,0 @@ -#! FIELDS time c1 c2 c3 x -0 6.03221 0 3.32233 6.78662 -1 6.03221 3.5 3.32233 6.78662 -2 6.03221 7 3.32233 6.78662 -3 6.03221 10.5 3.32233 6.78662 -4 6.03221 14 3.32233 6.78662 -5 6.03221 17.5 3.32233 6.78662 -6 6.03221 21 3.32233 6.78662 -7 6.03221 24.5 3.32233 6.78662 -8 6.03221 28 3.32233 6.78662 -9 6.03221 31.5 3.32233 6.78662 -10 4.14567 0 6.07555 7.2552 -11 4.14567 3.5 6.07555 7.2552 -12 4.14567 7 6.07555 7.2552 -13 4.14567 10.5 6.07555 7.2552 -14 4.14567 14 6.07555 7.2552 -15 4.14567 17.5 6.07555 7.2552 -16 4.14567 21 6.07555 7.2552 -17 4.14567 24.5 6.07555 7.2552 -18 4.14567 28 6.07555 7.2552 -19 4.14567 31.5 6.07555 7.2552 -20 1.23179 0 7.69736 7.6953 -21 1.23179 3.5 7.69736 7.6953 -22 1.23179 7 7.69736 7.6953 -23 1.23179 10.5 7.69736 7.6953 -24 1.23179 14 7.69736 7.6953 -25 1.23179 17.5 7.69736 7.6953 -26 1.23179 21 7.69736 7.6953 -27 1.23179 24.5 7.69736 7.6953 -28 1.23179 28 7.69736 7.6953 -29 1.23179 31.5 7.69736 7.6953 -30 -2.09179 0 7.94066 8.11156 -31 -2.09179 3.5 7.94066 8.11156 -32 -2.09179 7 7.94066 8.11156 -33 -2.09179 10.5 7.94066 8.11156 -34 -2.09179 14 7.94066 8.11156 -35 -2.09179 17.5 7.94066 8.11156 -36 -2.09179 21 7.94066 8.11156 -37 -2.09179 24.5 7.94066 8.11156 -38 -2.09179 28 7.94066 8.11156 -39 -2.09179 31.5 7.94066 8.11156 -40 -5.23302 0 6.83404 8.50747 -41 -5.23302 3.5 6.83404 8.50747 -42 -5.23302 7 6.83404 8.50747 -43 -5.23302 10.5 6.83404 8.50747 -44 -5.23302 14 6.83404 8.50747 -45 -5.23302 17.5 6.83404 8.50747 -46 -5.23302 21 6.83404 8.50747 -47 -5.23302 24.5 6.83404 8.50747 -48 -5.23302 28 6.83404 8.50747 -49 -5.23302 31.5 6.83404 8.50747 -50 -7.71173 0 4.61229 8.88577 -51 -7.71173 3.5 4.61229 8.88577 -52 -7.71173 7 4.61229 8.88577 -53 -7.71173 10.5 4.61229 8.88577 -54 -7.71173 14 4.61229 8.88577 -55 -7.71173 17.5 4.61229 8.88577 -56 -7.71173 21 4.61229 8.88577 -57 -7.71173 24.5 4.61229 8.88577 -58 -7.71173 28 4.61229 8.88577 -59 -7.71173 31.5 4.61229 8.88577 -60 -9.20389 0 1.63853 9.2486 -61 -9.20389 3.5 1.63853 9.2486 -62 -9.20389 7 1.63853 9.2486 -63 -9.20389 10.5 1.63853 9.2486 -64 -9.20389 21 1.63853 9.2486 -65 -9.20389 24.5 1.63853 9.2486 -66 -9.20389 28 1.63853 9.2486 -67 -9.20389 31.5 1.63853 9.2486 -68 -9.55305 0 -1.66884 9.59772 -69 -9.55305 3.5 -1.66884 9.59772 -70 -9.55305 7 -1.66884 9.59772 -71 -9.55305 10.5 -1.66884 9.59772 -72 -9.55305 21 -1.66884 9.59772 -73 -9.55305 24.5 -1.66884 9.59772 -74 -9.55305 28 -1.66884 9.59772 -75 -9.55305 31.5 -1.66884 9.59772 -76 -8.75856 0 -4.897 9.93459 -77 -8.75856 3.5 -4.897 9.93459 -78 -8.75856 7 -4.897 9.93459 -79 -8.75856 10.5 -4.897 9.93459 -80 -8.75856 21 -4.897 9.93459 -81 -8.75856 24.5 -4.897 9.93459 -82 -8.75856 28 -4.897 9.93459 -83 -8.75856 31.5 -4.897 9.93459 -84 -6.9489 0 -7.68444 10.2604 -85 -6.9489 3.5 -7.68444 10.2604 -86 -6.9489 7 -7.68444 10.2604 -87 -6.9489 10.5 -7.68444 10.2604 -88 -6.9489 21 -7.68444 10.2604 -89 -6.9489 24.5 -7.68444 10.2604 -90 -6.9489 28 -7.68444 10.2604 -91 -6.9489 31.5 -7.68444 10.2604 -92 -4.34745 0 -9.75092 10.5762 -93 -4.34745 3.5 -9.75092 10.5762 -94 -4.34745 7 -9.75092 10.5762 -95 -4.34745 10.5 -9.75092 10.5762 -96 -4.34745 21 -9.75092 10.5762 -97 -4.34745 24.5 -9.75092 10.5762 -98 -4.34745 28 -9.75092 10.5762 -99 -4.34745 31.5 -9.75092 10.5762 -100 -1.23599 0 -10.913 10.8828 -101 -1.23599 3.5 -10.913 10.8828 -102 -1.23599 7 -10.913 10.8828 -103 -1.23599 10.5 -10.913 10.8828 -104 -1.23599 21 -10.913 10.8828 -105 -1.23599 24.5 -10.913 10.8828 -106 -1.23599 28 -10.913 10.8828 -107 -1.23599 31.5 -10.913 10.8828 -108 2.07994 0 -11.0876 11.181 -109 2.07994 3.5 -11.0876 11.181 -110 2.07994 7 -11.0876 11.181 -111 2.07994 10.5 -11.0876 11.181 -112 2.07994 14 -11.0876 11.181 -113 2.07994 17.5 -11.0876 11.181 -114 2.07994 21 -11.0876 11.181 -115 2.07994 24.5 -11.0876 11.181 -116 2.07994 28 -11.0876 11.181 -117 2.07994 31.5 -11.0876 11.181 -118 5.30134 0 -10.2857 11.4715 -119 5.30134 3.5 -10.2857 11.4715 -120 5.30134 7 -10.2857 11.4715 -121 5.30134 10.5 -10.2857 11.4715 -122 5.30134 14 -10.2857 11.4715 -123 5.30134 17.5 -10.2857 11.4715 -124 5.30134 21 -10.2857 11.4715 -125 5.30134 24.5 -10.2857 11.4715 -126 5.30134 28 -10.2857 11.4715 -127 5.30134 31.5 -10.2857 11.4715 -128 8.16003 0 -8.59938 11.7548 -129 8.16003 3.5 -8.59938 11.7548 -130 8.16003 7 -8.59938 11.7548 -131 8.16003 10.5 -8.59938 11.7548 -132 8.16003 14 -8.59938 11.7548 -133 8.16003 17.5 -8.59938 11.7548 -134 8.16003 21 -8.59938 11.7548 -135 8.16003 24.5 -8.59938 11.7548 -136 8.16003 28 -8.59938 11.7548 -137 8.16003 31.5 -8.59938 11.7548 -138 10.4363 0 -6.18494 12.0314 -139 10.4363 3.5 -6.18494 12.0314 -140 10.4363 7 -6.18494 12.0314 -141 10.4363 10.5 -6.18494 12.0314 -142 10.4363 14 -6.18494 12.0314 -143 10.4363 17.5 -6.18494 12.0314 -144 10.4363 21 -6.18494 12.0314 -145 10.4363 24.5 -6.18494 12.0314 -146 10.4363 28 -6.18494 12.0314 -147 10.4363 31.5 -6.18494 12.0314 -148 11.9702 0 -3.24317 12.3018 -149 11.9702 3.5 -3.24317 12.3018 -150 11.9702 7 -3.24317 12.3018 -151 11.9702 10.5 -3.24317 12.3018 -152 11.9702 14 -3.24317 12.3018 -153 11.9702 17.5 -3.24317 12.3018 -154 11.9702 21 -3.24317 12.3018 -155 11.9702 24.5 -3.24317 12.3018 -156 11.9702 28 -3.24317 12.3018 -157 11.9702 31.5 -3.24317 12.3018 -158 12.6664 0 -6.20473e-15 12.5664 -159 12.6664 3.5 -6.20473e-15 12.5664 -160 12.6664 7 -6.20473e-15 12.5664 -161 12.6664 10.5 -6.20473e-15 12.5664 -162 12.6664 14 -6.20473e-15 12.5664 -163 12.6664 17.5 -6.20473e-15 12.5664 -164 12.6664 21 -6.20473e-15 12.5664 -165 12.6664 24.5 -6.20473e-15 12.5664 -166 12.6664 28 -6.20473e-15 12.5664 -167 12.6664 31.5 -6.20473e-15 12.5664