- Timestamp:
- 09/05/08 11:49:42 (16 years ago)
- Branches:
- master
- Children:
- fafe4d6
- Parents:
- 2ebb8b6
- File:
-
- 1 edited
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zimmer.f
r2ebb8b6 rbd2278d 1 c**************************************************************2 c 3 cThis file contains the subroutines: zimmer4 c 5 cCopyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,6 cShura Hayryan, Chin-Ku7 cCopyright 2007 Frank Eisenmenger, U.H.E. Hansmann,8 cJan H. Meinke, Sandipan Mohanty9 c 10 cCALLS: none11 c 12 c**************************************************************1 !************************************************************** 2 ! 3 ! This file contains the subroutines: zimmer 4 ! 5 ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann, 6 ! Shura Hayryan, Chin-Ku 7 ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann, 8 ! Jan H. Meinke, Sandipan Mohanty 9 ! 10 ! CALLS: none 11 ! 12 ! ************************************************************** 13 13 14 14 15 15 subroutine zimmer(nresi) 16 16 17 CCalculates the Zimmerman-code of a configuration (Zimmerman et. al.18 CMacromolecules, vol. 10 (1977) 1-9.)19 C 20 CNote the difference in Notations:21 CSMMP: Zimmerman, et.al.:22 CA A23 CB B24 CC C25 CD D26 CE E27 CF F28 CG G29 CH H30 Ca A*31 Cb B*32 Cc C*33 Cd D*34 Ce E*35 Cf F*36 Cg G*37 Ch H*38 C 17 ! Calculates the Zimmerman-code of a configuration (Zimmerman et. al. 18 ! Macromolecules, vol. 10 (1977) 1-9.) 19 ! 20 ! Note the difference in Notations: 21 ! SMMP: Zimmerman, et.al.: 22 ! A A 23 ! B B 24 ! C C 25 ! D D 26 ! E E 27 ! F F 28 ! G G 29 ! H H 30 ! a A* 31 ! b B* 32 ! c C* 33 ! d D* 34 ! e E* 35 ! f F* 36 ! g G* 37 ! h H* 38 ! 39 39 include 'INCL.H' 40 cf2py intent(in) nresi40 !f2py intent(in) nresi 41 41 character*1 zim 42 42
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