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Jason Swails's avatar
Add a couple unittests for CHARMM files. Good thing, too, because they helped  
Jason Swails committed
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147 
PSF CMAP CHEQ

       2 !NTITLE
**                                                                              
*  DATE:     3/ 8/11     16:15:19      CREATED BY USER: crowley                 

      33 !NATOM
       1 AAL  1    ALA  N    NH3   -0.300000       14.0070           0   0.00000     -0.301140E-02
       2 AAL  1    ALA  HT1  HC     0.330000       1.00800           0   0.00000     -0.301140E-02
       3 AAL  1    ALA  HT2  HC     0.330000       1.00800           0   0.00000     -0.301140E-02
       4 AAL  1    ALA  HT3  HC     0.330000       1.00800           0   0.00000     -0.301140E-02
       5 AAL  1    ALA  CA   CT1    0.210000       12.0110           0   0.00000     -0.301140E-02
       6 AAL  1    ALA  HA   HB     0.100000       1.00800           0   0.00000     -0.301140E-02
       7 AAL  1    ALA  CB   CT3   -0.270000       12.0110           0   0.00000     -0.301140E-02
       8 AAL  1    ALA  HB1  HA     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
       9 AAL  1    ALA  HB2  HA     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
      10 AAL  1    ALA  HB3  HA     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
      11 AAL  1    ALA  C    C      0.510000       12.0110           0   0.00000     -0.301140E-02
      12 AAL  1    ALA  O    O     -0.510000       15.9990           0   0.00000     -0.301140E-02
      13 AAL  2    ALA  N    NH1   -0.470000       14.0070           0   0.00000     -0.301140E-02
      14 AAL  2    ALA  HN   H      0.310000       1.00800           0   0.00000     -0.301140E-02
      15 AAL  2    ALA  CA   CT1    0.700000E-01   12.0110           0   0.00000     -0.301140E-02
      16 AAL  2    ALA  HA   HB     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
      17 AAL  2    ALA  CB   CT3   -0.270000       12.0110           0   0.00000     -0.301140E-02
      18 AAL  2    ALA  HB1  HA     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
      19 AAL  2    ALA  HB2  HA     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
      20 AAL  2    ALA  HB3  HA     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
      21 AAL  2    ALA  C    C      0.510000       12.0110           0   0.00000     -0.301140E-02
      22 AAL  2    ALA  O    O     -0.510000       15.9990           0   0.00000     -0.301140E-02
      23 AAL  3    ALA  N    NH1   -0.470000       14.0070           0   0.00000     -0.301140E-02
      24 AAL  3    ALA  HN   H      0.310000       1.00800           0   0.00000     -0.301140E-02
      25 AAL  3    ALA  CA   CT1    0.700000E-01   12.0110           0   0.00000     -0.301140E-02
      26 AAL  3    ALA  HA   HB     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
      27 AAL  3    ALA  CB   CT3   -0.270000       12.0110           0   0.00000     -0.301140E-02
      28 AAL  3    ALA  HB1  HA     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
      29 AAL  3    ALA  HB2  HA     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
      30 AAL  3    ALA  HB3  HA     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
      31 AAL  3    ALA  C    CC     0.340000       12.0110           0   0.00000     -0.301140E-02
      32 AAL  3    ALA  OT1  OC    -0.670000       15.9990           0   0.00000     -0.301140E-02
      33 AAL  3    ALA  OT2  OC    -0.670000       15.9990           0   0.00000     -0.301140E-02

      32 !NBOND: bonds
       2       1       3       1       4       1       7       5
       1       5      11       5      11      13       5       6
       7       8       7       9       7      10      12      11
      17      15      13      14      13      15      21      15
      21      23      15      16      17      18      17      19
      17      20      22      21      27      25      23      24
      23      25      31      25      25      26      27      28
      27      29      27      30      31      33      31      32

      57 !NTHETA: angles
       2       1       3       2       1       4       2       1       5
       3       1       4       3       1       5       4       1       5
       1       5       6       1       5       7       1       5      11
       6       5       7       6       5      11       7       5      11
       5       7       8       5       7       9       5       7      10
       8       7       9       8       7      10       9       7      10
       5      11      12       5      11      13      12      11      13
      11      13      14      11      13      15      14      13      15
      13      15      16      13      15      17      13      15      21
      16      15      17      16      15      21      17      15      21
      15      17      18      15      17      19      15      17      20
      18      17      19      18      17      20      19      17      20
      15      21      22      15      21      23      22      21      23
      21      23      24      21      23      25      24      23      25
      23      25      26      23      25      27      23      25      31
      26      25      27      26      25      31      27      25      31
      25      27      28      25      27      29      25      27      30
      28      27      29      28      27      30      29      27      30
      25      31      32      25      31      33      32      31      33

      74 !NPHI: dihedrals
       1       5       7       8       1       5       7       9
       1       5       7      10       1       5      11      12
       1       5      11      13       2       1       5       6
       2       1       5       7       2       1       5      11
       3       1       5       6       3       1       5       7
       3       1       5      11       4       1       5       6
       4       1       5       7       4       1       5      11
       5      11      13      14       5      11      13      15
       6       5       7       8       6       5       7       9
       6       5       7      10       6       5      11      12
       6       5      11      13       7       5      11      12
       7       5      11      13       8       7       5      11
       9       7       5      11      10       7       5      11
      11      13      15      16      11      13      15      17
      11      13      15      21      12      11      13      14
      12      11      13      15      13      15      17      18
      13      15      17      19      13      15      17      20
      13      15      21      22      13      15      21      23
      14      13      15      16      14      13      15      17
      14      13      15      21      15      21      23      24
      15      21      23      25      16      15      17      18
      16      15      17      19      16      15      17      20
      16      15      21      22      16      15      21      23
      17      15      21      22      17      15      21      23
      18      17      15      21      19      17      15      21
      20      17      15      21      21      23      25      26
      21      23      25      27      21      23      25      31
      22      21      23      24      22      21      23      25
      23      25      27      28      23      25      27      29
      23      25      27      30      23      25      31      32
      23      25      31      33      24      23      25      26
      24      23      25      27      24      23      25      31
      26      25      27      28      26      25      27      29
      26      25      27      30      26      25      31      32
      26      25      31      33      27      25      31      32
      27      25      31      33      28      27      25      31
      29      27      25      31      30      27      25      31

       5 !NIMPHI: impropers
      11       5      13      12      13      11      15      14
      21      15      23      22      23      21      25      24
      31      25      33      32

       5 !NDON: donors
       1       2       1       3       1       4      13      14
      23      24

       4 !NACC: acceptors
      12      11      22      21      32      31      33      31

       0 !NNB

       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0
       0

       9       0 !NGRP NST2
       0       2       0       6       1       0      10       1       0
      12       1       0      16       1       0      20       1       0
      22       1       0      26       1       0      30       2       0

       1 !MOLNT
       1       1       1       1       1       1       1       1
       1       1       1       1       1       1       1       1
       1       1       1       1       1       1       1       1
       1       1       1       1       1       1       1       1
       1

       0       0 !NUMLP NUMLPH

       1 !NCRTERM: cross-terms
      11      13      15      21      13      15      21      23