Added regtest on sketch-map algorithm

regtest/dimred/rt-smap1/Makefile

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

regtest/dimred/rt-smap1/config

+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --noatoms"

regtest/dimred/rt-smap1/plumed.dat

+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=50
+
+CLASSICAL_MDS ...
+  USE_OUTPUT_DATA_FROM=oo
+  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}
+  LABEL=smap
+... SKETCHMAP_CONJGRAD
+
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=smap FMT=%8.4f FILE=smap

regtest/dimred/rt-smap1/smap.reference

+#! FIELDS smap.1 smap.2 weight
+ 18.8066  10.1521   1.0000 
+ 14.0852   9.9268   1.0000 
+  8.3328   9.6157   1.0000 
+  2.4561   9.3083   1.0000 
+ -3.4622   9.0164   1.0000 
+ -9.3749   8.7403   1.0000 
+-15.2285   8.4747   1.0000 
+-20.9110   8.2014   1.0000 
+-25.3290   7.9721   1.0000 
+ 24.3189   5.8538   1.0000 
+ 19.7803   6.3207   1.0000 
+ 14.2963   6.1404   1.0000 
+  8.5207   5.8766   1.0000 
+  2.6422   5.5882   1.0000 
+ -3.2730   5.2999   1.0000 
+ -9.1759   5.0184   1.0000 
+-15.0075   4.7268   1.0000 
+-20.6608   4.3842   1.0000 
+-25.0838   4.1584   1.0000 
+ 24.6592   1.7915   1.0000 
+ 20.2802   1.5146   1.0000 
+ 14.6408   1.1831   1.0000 
+  8.8057   0.8848   1.0000 
+  2.9041   0.6011   1.0000 
+ -3.0171   0.3155   1.0000 
+ -8.9178   0.0268   1.0000 
+-14.7486  -0.2631   1.0000 
+-20.4523  -0.5515   1.0000 
+-24.8427  -0.7765   1.0000 
+ 25.0589  -3.1399   1.0000 
+ 20.6787  -3.4762   1.0000 
+ 14.9707  -3.8110   1.0000 
+  9.0959  -4.1044   1.0000 
+  3.1699  -4.3908   1.0000 
+ -2.7639  -4.6824   1.0000 
+ -8.6715  -4.9794   1.0000 
+-14.5020  -5.2676   1.0000 
+-20.1567  -5.4969   1.0000 
+-24.5746  -5.7236   1.0000 
+ 25.7134  -7.6988   1.0000 
+ 21.2550  -7.4290   1.0000 
+ 15.2307  -7.5579   1.0000 
+  9.3092  -7.8160   1.0000 
+  3.3637  -8.0992   1.0000 
+ -2.5812  -8.3944   1.0000 
+ -8.4992  -8.7044   1.0000 
+-14.3462  -9.0221   1.0000 
+-20.0189  -9.3217   1.0000 
+-24.4326  -9.5418   1.0000 
+ 27.6569 -10.8443   1.0000 

regtest/dimred/rt-smap1/swiss.dat

+#! 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