test case for PBC

Author: slipchenko

tests/pbc_1.in

@@ -0,0 +1,95 @@
+run_type gtest
+ref_energy -0.2470299158
+coord points
+terms elec pol disp xr
+elec_damp screen
+pol_damp tt
+disp_damp tt
+enable_cutoff true
+swf_cutoff 4.79
+enable_pbc true
+periodic_box 10.66 12.03 10.872 90.0 115.83 90.0
+ligand 1
+print_pbc true
+fraglib_path ../fraglib
+
+
+ fragment  oxalicb_L
+0.767816 0.016241 0.000489
+-0.767816 -0.016241 -0.000489
+2.230975 -0.61353 0.885614
+
+ fragment  oxalicb_L
+3.377945 3.023741 2.445957
+4.913577 2.99126 2.446936
+1.914785 2.39397 1.560833
+
+ fragment  oxalicb_L
+-1.600662 0.016241 4.893383
+-3.136295 -0.01624 4.892404
+-0.137503 -0.61353 5.778507
+
+ fragment  oxalicb_L
+1.009466 3.023741 7.338851
+2.545098 2.99126 7.339829
+-0.453693 2.39397 6.453726
+
+ fragment  oxalicb_L
+0.767816 6.03124 0.000489
+-0.767816 5.998759 -0.000489
+2.230975 5.40147 0.885614
+
+ fragment  oxalicb_L
+3.377945 9.03874 2.445957
+4.913577 9.00626 2.446936
+1.914785 8.40897 1.560833
+
+ fragment  oxalicb_L
+-1.600662 6.031241 4.893383
+-3.136295 5.99876 4.892404
+-0.137503 5.40147 5.778507
+
+ fragment  oxalicb_L
+1.009466 9.03874 7.338851
+2.545098 9.00626 7.339829
+-0.453693 8.40897 6.453726
+
+ fragment  oxalicb_L
+6.097816 0.016241 0.000489
+4.562184 -0.016241 -0.000489
+7.560975 -0.61353 0.885614
+
+ fragment  oxalicb_L
+8.707945 3.023741 2.445957
+10.243577 2.99126 2.446936
+7.244785 2.39397 1.560833
+
+ fragment  oxalicb_L
+3.729338 0.016241 4.893383
+2.193705 -0.01624 4.892404
+5.192497 -0.61353 5.778507
+
+ fragment  oxalicb_L
+6.339466 3.023741 7.338851
+7.875098 2.99126 7.339829
+4.876307 2.39397 6.453726
+
+ fragment  oxalicb_L
+6.097816 6.03124 0.000489
+4.562184 5.998759 -0.000489
+7.560975 5.40147 0.885614
+
+ fragment  oxalicb_L
+8.707945 9.03874 2.445957
+10.243577 9.00626 2.446936
+7.244785 8.40897 1.560833
+
+ fragment  oxalicb_L
+3.729338 6.031241 4.893383
+2.193705 5.99876 4.892404
+5.192497 5.40147 5.778507
+
+ fragment  oxalicb_L
+6.339466 9.03874 7.338851
+7.875098 9.00626 7.339829
+4.876307 8.40897 6.453726