UseTheForce/DarkSide/fForceOptions.F90

!!
!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
!!
!! The University of Notre Dame grants you ("Licensee") a
!! non-exclusive, royalty free, license to use, modify and
!! redistribute this software in source and binary code form, provided
!! that the following conditions are met:
!!
!! 1. Redistributions of source code must retain the above copyright
!!    notice, this list of conditions and the following disclaimer.
!!
!! 2. Redistributions in binary form must reproduce the above copyright
!!    notice, this list of conditions and the following disclaimer in the
!!    documentation and/or other materials provided with the
!!    distribution.
!!
!! This software is provided "AS IS," without a warranty of any
!! kind. All express or implied conditions, representations and
!! warranties, including any implied warranty of merchantability,
!! fitness for a particular purpose or non-infringement, are hereby
!! excluded.  The University of Notre Dame and its licensors shall not
!! be liable for any damages suffered by licensee as a result of
!! using, modifying or distributing the software or its
!! derivatives. In no event will the University of Notre Dame or its
!! licensors be liable for any lost revenue, profit or data, or for
!! direct, indirect, special, consequential, incidental or punitive
!! damages, however caused and regardless of the theory of liability,
!! arising out of the use of or inability to use software, even if the
!! University of Notre Dame has been advised of the possibility of
!! such damages.
!!
!! SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
!! research, please cite the appropriate papers when you publish your
!! work.  Good starting points are:
!!                                                                      
!! [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
!! [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
!! [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
!! [4]  Vardeman & Gezelter, in progress (2009).
!!
!!  Created by Charles F. Vardeman II on 12/6/05.
!!
!!  PURPOSE:
!!
!! @author Charles F. Vardeman II 
!! @version $Id: fForceOptions.F90,v 1.5 2009-11-25 20:01:57 gezelter Exp $

!! Handles Mixing options for Fortran.

module  fForceOptions 
  use definitions
  implicit none
  PRIVATE
  
#define __FORTRAN90
#include "UseTheForce/fForceOptions.h"
  
  type(ForceOptions), save :: fortranForceOptions
  logical, save :: haveForceOptions = .false.
  real(kind=dp), save, dimension(0:3) :: vdwScale
  real(kind=dp), save, dimension(0:3) :: electrostaticScale
  
  
  public :: ForceOptions
  public :: vdwScale
  public :: electrostaticScale
  public :: getGayBerneMu
  public :: getGayBerneNu
  public :: getEnergyMixingRule
  public :: getDistanceMixingRule
  public :: usesGeometricDistanceMixing
  public :: usesGeometricEnergyMixing
  public :: setForceOptions
  
contains

  subroutine setForceOptions(theseOptions)
    type(ForceOptions),intent(in) :: theseOptions
    fortranForceOptions = theseOptions
    haveForceOptions = .true.
    
    vdwScale(0) = 1.0_dp     ! default is topologically unconnected
    vdwScale(1) = theseOptions%vdw12scale
    vdwScale(2) = theseOptions%vdw13scale
    vdwScale(3) = theseOptions%vdw14scale

    electrostaticScale(0) = 1.0_dp     ! default is topologically unconnected
    electrostaticScale(1) = theseOptions%electrostatic12scale
    electrostaticScale(2) = theseOptions%electrostatic13scale
    electrostaticScale(3) = theseOptions%electrostatic14scale
  end subroutine setForceOptions
    
  function getGayBerneMu() result(thisMu)
    real(kind=dp) :: thisMu
    thisMu = fortranForceOptions%GayBerneMu
  end function getGayBerneMu

  function getGayBerneNu() result(thisNu)
    real(kind=dp) :: thisNu
    thisNu = fortranForceOptions%GayBerneNu
  end function getGayBerneNu
  
  function usesGeometricDistanceMixing() result(doesit)
    logical :: doesit
    doesit = .false.
    if (.not.haveForceOptions) return
    if (fortranForceOptions%DistanceMixingRule == GEOMETRIC_MIXING_RULE) then
       doesit = .true.
    endif
  end function usesGeometricDistanceMixing
    
  function usesGeometricEnergyMixing() result(doesit)
    logical :: doesit
    doesit = .false.
    if (.not.haveForceOptions) return
    if (fortranForceOptions%EnergyMixingRule == GEOMETRIC_MIXING_RULE) then
       doesit = .true.
    endif
  end function usesGeometricEnergyMixing
    
  function getEnergyMixingRule() result(MixingRule)
    integer :: MixingRule
    MixingRule = 0
    if (.not.haveForceOptions) return
    MixingRule = fortranForceOptions%EnergyMixingRule
  end function getEnergyMixingRule
  
  function getDistanceMixingRule() result(MixingRule)
    integer :: MixingRule
    MixingRule = 0
    if (.not.haveForceOptions) return
    MixingRule = fortranForceOptions%DistanceMixingRule
  end function getDistanceMixingRule
  
end module fForceOptions
Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 11 months ago) by gezelter
File size:	4994 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	User	Rev	Content
1	chuckv	795	!!
2			!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			!!
4			!! The University of Notre Dame grants you ("Licensee") a
5			!! non-exclusive, royalty free, license to use, modify and
6			!! redistribute this software in source and binary code form, provided
7			!! that the following conditions are met:
8			!!
9	gezelter	1390	!! 1. Redistributions of source code must retain the above copyright
10	chuckv	795	!! notice, this list of conditions and the following disclaimer.
11			!!
12	gezelter	1390	!! 2. Redistributions in binary form must reproduce the above copyright
13	chuckv	795	!! notice, this list of conditions and the following disclaimer in the
14			!! documentation and/or other materials provided with the
15			!! distribution.
16			!!
17			!! This software is provided "AS IS," without a warranty of any
18			!! kind. All express or implied conditions, representations and
19			!! warranties, including any implied warranty of merchantability,
20			!! fitness for a particular purpose or non-infringement, are hereby
21			!! excluded. The University of Notre Dame and its licensors shall not
22			!! be liable for any damages suffered by licensee as a result of
23			!! using, modifying or distributing the software or its
24			!! derivatives. In no event will the University of Notre Dame or its
25			!! licensors be liable for any lost revenue, profit or data, or for
26			!! direct, indirect, special, consequential, incidental or punitive
27			!! damages, however caused and regardless of the theory of liability,
28			!! arising out of the use of or inability to use software, even if the
29			!! University of Notre Dame has been advised of the possibility of
30			!! such damages.
31			!!
32	gezelter	1390	!! SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			!! research, please cite the appropriate papers when you publish your
34			!! work. Good starting points are:
35			!!
36			!! [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			!! [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			!! [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39			!! [4] Vardeman & Gezelter, in progress (2009).
40	chuckv	795	!!
41			!! Created by Charles F. Vardeman II on 12/6/05.
42			!!
43			!! PURPOSE:
44			!!
45			!! @author Charles F. Vardeman II
46	gezelter	1390	!! @version $Id: fForceOptions.F90,v 1.5 2009-11-25 20:01:57 gezelter Exp $
47	chuckv	795
48			!! Handles Mixing options for Fortran.
49
50			module fForceOptions
51	gezelter	982	use definitions
52			implicit none
53			PRIVATE
54
55	chuckv	795	#define __FORTRAN90
56			#include "UseTheForce/fForceOptions.h"
57	gezelter	982
58			type(ForceOptions), save :: fortranForceOptions
59			logical, save :: haveForceOptions = .false.
60	gezelter	1286	real(kind=dp), save, dimension(0:3) :: vdwScale
61			real(kind=dp), save, dimension(0:3) :: electrostaticScale
62	gezelter	982
63
64			public :: ForceOptions
65	gezelter	1286	public :: vdwScale
66			public :: electrostaticScale
67	gezelter	982	public :: getGayBerneMu
68			public :: getGayBerneNu
69			public :: getEnergyMixingRule
70			public :: getDistanceMixingRule
71			public :: usesGeometricDistanceMixing
72			public :: usesGeometricEnergyMixing
73			public :: setForceOptions
74
75	chuckv	795	contains
76
77	gezelter	982	subroutine setForceOptions(theseOptions)
78			type(ForceOptions),intent(in) :: theseOptions
79			fortranForceOptions = theseOptions
80			haveForceOptions = .true.
81	gezelter	1286
82			vdwScale(0) = 1.0_dp ! default is topologically unconnected
83			vdwScale(1) = theseOptions%vdw12scale
84			vdwScale(2) = theseOptions%vdw13scale
85			vdwScale(3) = theseOptions%vdw14scale
86
87			electrostaticScale(0) = 1.0_dp ! default is topologically unconnected
88			electrostaticScale(1) = theseOptions%electrostatic12scale
89			electrostaticScale(2) = theseOptions%electrostatic13scale
90			electrostaticScale(3) = theseOptions%electrostatic14scale
91	gezelter	982	end subroutine setForceOptions
92
93			function getGayBerneMu() result(thisMu)
94			real(kind=dp) :: thisMu
95			thisMu = fortranForceOptions%GayBerneMu
96			end function getGayBerneMu
97	chuckv	795
98	gezelter	982	function getGayBerneNu() result(thisNu)
99			real(kind=dp) :: thisNu
100			thisNu = fortranForceOptions%GayBerneNu
101			end function getGayBerneNu
102	chuckv	795
103	gezelter	982	function usesGeometricDistanceMixing() result(doesit)
104			logical :: doesit
105			doesit = .false.
106			if (.not.haveForceOptions) return
107			if (fortranForceOptions%DistanceMixingRule == GEOMETRIC_MIXING_RULE) then
108			doesit = .true.
109			endif
110			end function usesGeometricDistanceMixing
111
112			function usesGeometricEnergyMixing() result(doesit)
113			logical :: doesit
114			doesit = .false.
115			if (.not.haveForceOptions) return
116			if (fortranForceOptions%EnergyMixingRule == GEOMETRIC_MIXING_RULE) then
117			doesit = .true.
118			endif
119			end function usesGeometricEnergyMixing
120
121			function getEnergyMixingRule() result(MixingRule)
122			integer :: MixingRule
123			MixingRule = 0
124			if (.not.haveForceOptions) return
125			MixingRule = fortranForceOptions%EnergyMixingRule
126			end function getEnergyMixingRule
127
128			function getDistanceMixingRule() result(MixingRule)
129			integer :: MixingRule
130			MixingRule = 0
131			if (.not.haveForceOptions) return
132			MixingRule = fortranForceOptions%DistanceMixingRule
133			end function getDistanceMixingRule
134
135	chuckv	795	end module fForceOptions