add F95 modules to replace former common blocks

git-svn-id: svn://dasher.wustl.edu/tinker@22 9dbd3ec4-0870-4ad8-bd6a-181c4f7deb04

source/action.f

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+c
+c
+c     ###################################################
+c     ##  COPYRIGHT (C)  1992  by  Jay William Ponder  ##
+c     ##              All Rights Reserved              ##
+c     ###################################################
+c
+c     ################################################################
+c     ##                                                            ##
+c     ##  module action  --  total number of each energy term type  ##
+c     ##                                                            ##
+c     ################################################################
+c
+c
+c     neb     number of bond stretch energy terms computed
+c     nea     number of angle bend energy terms computed
+c     neba    number of stretch-bend energy terms computed
+c     neub    number of Urey-Bradley energy terms computed
+c     neaa    number of angle-angle energy terms computed
+c     neopb   number of out-of-plane bend energy terms computed
+c     neopd   number of out-of-plane distance energy terms computed
+c     neid    number of improper dihedral energy terms computed
+c     neit    number of improper torsion energy terms computed
+c     net     number of torsional energy terms computed
+c     nept    number of pi-orbital torsion energy terms computed
+c     nebt    number of stretch-torsion energy terms computed
+c     neat    number of angle-torsion energy terms computed
+c     nett    number of torsion-torsion energy terms computed
+c     nev     number of van der Waals energy terms computed
+c     nec     number of charge-charge energy terms computed
+c     necd    number of charge-dipole energy terms computed
+c     ned     number of dipole-dipole energy terms computed
+c     nem     number of multipole energy terms computed
+c     nep     number of polarization energy terms computed
+c     new     number of Ewald summation energy terms computed
+c     ner     number of reaction field energy terms computed
+c     nes     number of solvation energy terms computed
+c     nelf    number of metal ligand field energy terms computed
+c     neg     number of geometric restraint energy terms computed
+c     nex     number of extra energy terms computed
+c
+c
+      module action
+      implicit none
+      integer neb,nea,neba,neub
+      integer neaa,neopb,neopd
+      integer neid,neit,net,nept
+      integer nebt,neat,nett,nev
+      integer nec,necd,ned,nem
+      integer nep,new,ner,nes
+      integer nelf,neg,nex
+      save
+      end

source/align.f

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+c
+c
+c     ###################################################
+c     ##  COPYRIGHT (C)  1992  by  Jay William Ponder  ##
+c     ##              All Rights Reserved              ##
+c     ###################################################
+c
+c     #################################################################
+c     ##                                                             ##
+c     ##  module align  --  information for structure superposition  ##
+c     ##                                                             ##
+c     #################################################################
+c
+c
+c     nfit    number of atoms to use in superimposing two structures
+c     ifit    atom numbers of pairs of atoms to be superimposed
+c     wfit    weights assigned to atom pairs during superposition
+c
+c
+      module align
+      implicit none
+      integer nfit
+      integer, allocatable :: ifit(:,:)
+      real*8, allocatable :: wfit(:)
+      save
+      end

source/analyz.f

@@ -0,0 +1,72 @@
+c
+c
+c     ###################################################
+c     ##  COPYRIGHT (C)  1992  by  Jay William Ponder  ##
+c     ##              All Rights Reserved              ##
+c     ###################################################
+c
+c     #################################################################
+c     ##                                                             ##
+c     ##  module analyz  --  energy components partitioned to atoms  ##
+c     ##                                                             ##
+c     #################################################################
+c
+c
+c     aesum   total potential energy partitioned over atoms
+c     aeb     bond stretch energy partitioned over atoms
+c     aea     angle bend energy partitioned over atoms
+c     aeba    stretch-bend energy partitioned over atoms
+c     aeub    Urey-Bradley energy partitioned over atoms
+c     aeaa    angle-angle energy partitioned over atoms
+c     aeopb   out-of-plane bend energy partitioned over atoms
+c     aeopd   out-of-plane distance energy partitioned over atoms
+c     aeid    improper dihedral energy partitioned over atoms
+c     aeit    improper torsion energy partitioned over atoms
+c     aet     torsional energy partitioned over atoms
+c     aept    pi-orbital torsion energy partitioned over atoms
+c     aebt    stretch-torsion energy partitioned over atoms
+c     aeat    angle-torsion energy partitioned over atoms
+c     aett    torsion-torsion energy partitioned over atoms
+c     aev     van der Waals energy partitioned over atoms
+c     aec     charge-charge energy partitioned over atoms
+c     aecd    charge-dipole energy partitioned over atoms
+c     aed     dipole-dipole energy partitioned over atoms
+c     aem     multipole energy partitioned over atoms
+c     aep     polarization energy partitioned over atoms
+c     aer     reaction field energy partitioned over atoms
+c     aes     solvation energy partitioned over atoms
+c     aelf    metal ligand field energy partitioned over atoms
+c     aeg     geometric restraint energy partitioned over atoms
+c     aex     extra energy term partitioned over atoms
+c
+c
+      module analyz
+      implicit none
+      real*8, allocatable :: aesum(:)
+      real*8, allocatable :: aeb(:)
+      real*8, allocatable :: aea(:)
+      real*8, allocatable :: aeba(:)
+      real*8, allocatable :: aeub(:)
+      real*8, allocatable :: aeaa(:)
+      real*8, allocatable :: aeopb(:)
+      real*8, allocatable :: aeopd(:)
+      real*8, allocatable :: aeid(:)
+      real*8, allocatable :: aeit(:)
+      real*8, allocatable :: aet(:)
+      real*8, allocatable :: aept(:)
+      real*8, allocatable :: aebt(:)
+      real*8, allocatable :: aeat(:)
+      real*8, allocatable :: aett(:)
+      real*8, allocatable :: aev(:)
+      real*8, allocatable :: aec(:)
+      real*8, allocatable :: aecd(:)
+      real*8, allocatable :: aed(:)
+      real*8, allocatable :: aem(:)
+      real*8, allocatable :: aep(:)
+      real*8, allocatable :: aer(:)
+      real*8, allocatable :: aes(:)
+      real*8, allocatable :: aelf(:)
+      real*8, allocatable :: aeg(:)
+      real*8, allocatable :: aex(:)
+      save
+      end

source/angang.f

@@ -0,0 +1,27 @@
+c
+c
+c     ###################################################
+c     ##  COPYRIGHT (C)  1992  by  Jay William Ponder  ##
+c     ##              All Rights Reserved              ##
+c     ###################################################
+c
+c     ############################################################
+c     ##                                                        ##
+c     ##  module angang  --  angle-angles in current structure  ##
+c     ##                                                        ##
+c     ############################################################
+c
+c
+c     nangang   total number of angle-angle interactions
+c     iaa       angle numbers used in each angle-angle term
+c     kaa       force constant for angle-angle cross terms
+c
+c
+      module angang
+      use sizes
+      implicit none
+      integer nangang
+      integer, allocatable :: iaa(:,:)
+      real*8, allocatable :: kaa(:)
+      save
+      end

source/angbnd.f

@@ -0,0 +1,31 @@
+c
+c
+c     ###################################################
+c     ##  COPYRIGHT (C)  1992  by  Jay William Ponder  ##
+c     ##              All Rights Reserved              ##
+c     ###################################################
+c
+c     ################################################################
+c     ##                                                            ##
+c     ##  module angbnd  --  bond angle bends in current structure  ##
+c     ##                                                            ##
+c     ################################################################
+c
+c
+c     nangle   total number of angle bends in the system
+c     iang     numbers of the atoms in each angle bend
+c     ak       harmonic angle force constant (kcal/mole/rad**2)
+c     anat     ideal bond angle or phase shift angle (degrees)
+c     afld     periodicity for Fourier angle bending term
+c
+c
+      module angbnd
+      use sizes
+      implicit none
+      integer nangle
+      integer, allocatable :: iang(:,:)
+      real*8, allocatable :: ak(:)
+      real*8, allocatable :: anat(:)
+      real*8, allocatable :: afld(:)
+      save
+      end

source/angpot.f

@@ -0,0 +1,50 @@
+c
+c
+c     ###################################################
+c     ##  COPYRIGHT (C)  1992  by  Jay William Ponder  ##
+c     ##              All Rights Reserved              ##
+c     ###################################################
+c
+c     #############################################################
+c     ##                                                         ##
+c     ##  module angpot  --  angle bend functional form details  ##
+c     ##                                                         ##
+c     #############################################################
+c
+c
+c     angunit    convert angle bending energy to kcal/mole
+c     stbnunit   convert stretch-bend energy to kcal/mole
+c     aaunit     convert angle-angle energy to kcal/mole
+c     opbunit    convert out-of-plane bend energy to kcal/mole
+c     opdunit    convert out-of-plane distance energy to kcal/mole
+c     cang       cubic coefficient in angle bending potential
+c     qang       quartic coefficient in angle bending potential
+c     pang       quintic coefficient in angle bending potential
+c     sang       sextic coefficient in angle bending potential
+c     copb       cubic coefficient in out-of-plane bend potential
+c     qopb       quartic coefficient in out-of-plane bend potential
+c     popb       quintic coefficient in out-of-plane bend potential
+c     sopb       sextic coefficient in out-of-plane bend potential
+c     copd       cubic coefficient in out-of-plane distance potential
+c     qopd       quartic coefficient in out-of-plane distance potential
+c     popd       quintic coefficient in out-of-plane distance potential
+c     sopd       sextic coefficient in out-of-plane distance potential
+c     opbtyp     type of out-of-plane bend potential energy function
+c     angtyp     type of angle bending function for each bond angle
+c
+c
+      module angpot
+      implicit none
+      real*8 angunit,stbnunit
+      real*8 aaunit,opbunit
+      real*8 opdunit
+      real*8 cang,qang
+      real*8 pang,sang
+      real*8 copb,qopb
+      real*8 popb,sopb
+      real*8 copd,qopd
+      real*8 popd,sopd
+      character*8 opbtyp
+      character*8, allocatable :: angtyp(:)
+      save
+      end

source/angtor.f

@@ -0,0 +1,26 @@
+c
+c
+c     ##########################################################
+c     ##  COPYRIGHT (C) 2014 by Chao Lv & Jay William Ponder  ##
+c     ##                 All Rights Reserved                  ##
+c     ##########################################################
+c
+c     ##############################################################
+c     ##                                                          ##
+c     ##  module angtor  --  angle-torsions in current structure  ##
+c     ##                                                          ##
+c     ##############################################################
+c
+c
+c     nangtor   total number of angle-torsion interactions
+c     iat       torsion and angle numbers used in angle-torsion
+c     kant      1-, 2- and 3-fold angle-torsion force constants
+c
+c
+      module angtor
+      implicit none
+      integer nangtor
+      integer, allocatable :: iat(:,:)
+      real*8, allocatable :: kant(:,:)
+      save
+      end

source/argue.f

@@ -0,0 +1,30 @@
+c
+c
+c     ###################################################
+c     ##  COPYRIGHT (C)  1995  by  Jay William Ponder  ##
+c     ##              All Rights Reserved              ##
+c     ###################################################
+c
+c     ############################################################
+c     ##                                                        ##
+c     ##  module argue  --  command line arguments at run time  ##
+c     ##                                                        ##
+c     ############################################################
+c
+c
+c     maxarg    maximum number of command line arguments
+c
+c     narg      number of command line arguments to the program
+c     listarg   flag to mark available command line arguments
+c     arg       strings containing the command line arguments
+c
+c
+      module argue
+      implicit none
+      integer maxarg
+      parameter (maxarg=20)
+      integer narg
+      logical listarg(0:maxarg)
+      character*120 arg(0:maxarg)
+      save
+      end