update
This commit is contained in:
iafoss
@ -13,18 +13,20 @@
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! Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu
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!-------------------------------------------------------------------------
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module ExportCNT !*******************************************************************************
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module ExportCNT !**********************************************************************************
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use iso_c_binding
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use CNTPot
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use TPMLib
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use TubePotMono
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use TPMForceField
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use iso_c_binding, only : c_int, c_double, c_char
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implicit none
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contains
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subroutine InitCNTPotModule_(STRModel, STRParams, YMType, BNDModel, Rref) &
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bind(c, name = "mesont_lib_InitCNTPotModule")
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integer(c_int), intent(in) :: STRModel, STRParams, YMType, BNDModel
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integer(c_int), intent(in) :: STRModel, STRParams, YMType, BNDModel
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real(c_double), intent(in) :: Rref
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call InitCNTPotModule(STRModel, STRParams, YMType, BNDModel, Rref)
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@ -38,30 +40,22 @@ contains
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subroutine TPMInit_(M, N) &
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bind(c, name = "mesont_lib_TPMInit")
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integer(c_int), intent(in) :: M, N
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integer(c_int), intent(in) :: M, N
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call TPMInit(M, N)
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endsubroutine
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subroutine SetTablePath_(TPMSSTPFile_, N1, TPMAFile_, N2) &
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subroutine SetTablePath_(TPMFile_, N) &
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bind(c, name = "mesont_lib_SetTablePath")
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integer(c_int), intent(in) :: N1, N2
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character(c_char), intent(in), dimension(N1) :: TPMSSTPFile_
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character(c_char), intent(in), dimension(N2) :: TPMAFile_
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integer(c_int), intent(in) :: N
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character(c_char), intent(in), dimension(N) :: TPMFile_
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integer :: i
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do i = 1, len(TPMSSTPFile)
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if (i <= N1) then
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TPMSSTPFile(i:i) = TPMSSTPFile_(i)
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do i = 1, len(TPMFile)
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if (i <= N) then
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TPMFile(i:i) = TPMFile_(i)
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else
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TPMSSTPFile(i:i) = ' '
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endif
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enddo
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do i = 1, len(TPMAFile)
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if (i <= N2) then
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TPMAFile(i:i) = TPMAFile_(i)
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else
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TPMAFile(i:i) = ' '
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TPMFile(i:i) = ' '
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endif
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enddo
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endsubroutine
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@ -76,50 +70,81 @@ contains
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subroutine TubeStretchingForceField_(U1, U2, F1, F2, S1, S2, X1, X2, R12, L12) &
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bind(c, name = "mesont_lib_TubeStretchingForceField")
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real(c_double), intent(inout) :: U1, U2 ! Interaction energies associated with nodes X1 and X2
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real(c_double), intent(inout), dimension(0:2) :: F1, F2 ! Forces exerted on nodes X1 and X2
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real(c_double), intent(inout), dimension(0:2,0:2) :: S1, S2 ! Contributions of nodes X1 and X2 to the virial stress tensor
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real(c_double), intent(in), dimension(0:2) :: X1, X2 ! Coordinates of the segment nodes
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real(c_double), intent(in) :: R12 ! Radius of nanotube the segment (X1,X2) belongs to
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real(c_double), intent(in) :: L12 ! Equilibrium length of segment (X1,X2)
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! Interaction energies associated with nodes X1 and X2
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real(c_double), intent(inout) :: U1, U2
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! Forces exerted on nodes X1 and X2
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real(c_double), intent(inout), dimension(0:2) :: F1, F2
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! Contributions of nodes X1 and X2 to the virial stress tensor
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real(c_double), intent(inout), dimension(0:2,0:2) :: S1, S2
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! Coordinates of the segment nodes
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real(c_double), intent(in), dimension(0:2) :: X1, X2
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! Radius of a nanotube the segment (X1,X2) belongs to
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real(c_double), intent(in) :: R12
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! Equilibrium length of segment (X1,X2)
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real(c_double), intent(in) :: L12
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call TubeStretchingForceField(U1, U2, F1, F2, S1, S2, X1, X2, R12, L12)
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endsubroutine
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subroutine TubeBendingForceField_(U1, U2, U3, F1, F2, F3, S1, S2, S3, X1, X2, X3, R123, L123, BBF2) &
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bind(c, name = "mesont_lib_TubeBendingForceField")
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real(c_double), intent(inout) :: U1, U2, U3 ! Interaction energies associated with nodes X1, X2, and X3
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real(c_double), intent(inout), dimension(0:2) :: F1, F2, F3 ! Forces exerted on nodes X1, X2, and X3
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real(c_double), intent(inout), dimension(0:2,0:2) :: S1, S2, S3 ! Contributions of nodes X1, X2, and X3 to the virial stress tensor
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real(c_double), intent(in), dimension(0:2) :: X1, X2, X3 ! Coordinates of nodes
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real(c_double), intent(in) :: R123 ! Radius of nanotube the segment (X1,X2) belongs to
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real(c_double), intent(in) :: L123 ! Equilibrium length of segment (X1,X2) and (X2,X3) (It is assumed to be the same for both segments)
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integer(c_int), intent(inout) :: BBF2
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! Interaction energies associated with nodes X1, X2, and X3
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real(c_double), intent(inout) :: U1, U2, U3
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! Forces exerted on nodes X1, X2, and X3
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real(c_double), intent(inout), dimension(0:2) :: F1, F2, F3
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! Contributions of nodes X1, X2, and X3 to the virial stress tensor
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real(c_double), intent(inout), dimension(0:2,0:2) :: S1, S2, S3
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! Coordinates of nodes
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real(c_double), intent(in), dimension(0:2) :: X1, X2, X3
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! Radius of nanotube the segment (X1,X2) belongs to
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real(c_double), intent(in) :: R123
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! Equilibrium length of segment (X1,X2) and (X2,X3) (It is assumed to be the same for both segments)
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real(c_double), intent(in) :: L123
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integer(c_int), intent(inout) :: BBF2
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call TubeBendingForceField(U1, U2, U3, F1, F2, F3, S1, S2, S3, X1, X2, X3, R123, L123, BBF2 )
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endsubroutine
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subroutine SegmentTubeForceField_(U1, U2, U, F1, F2, F, Fe, S1, S2, S, Se, X1, X2, R12, N, X, Xe, BBF, R, E1, E2, Ee, TPMType) &
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subroutine SegmentTubeForceField_(U1,U2,U,F1,F2,F,Fe,S1,S2,S,Se,X1,X2,R12,N,X,Xe,BBF,R,E1,E2,Ee,TPMType)&
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bind(c, name = "mesont_lib_SegmentTubeForceField")
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integer(c_int), intent(in) :: N ! Number of nodes in array X
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real(c_double), intent(inout) :: U1, U2 ! Interaction energies associated with nodes X1 and X2
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real(c_double), intent(inout), dimension(0:N-1) :: U ! Interaction energies associated with nodes X
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real(c_double), intent(inout), dimension(0:2) :: F1, F2 ! Forces exerted on nodes X1 and X2
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real(c_double), intent(inout), dimension(0:2,0:N-1) :: F ! Forces exerted on nodes X
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real(c_double), intent(inout), dimension(0:2) :: Fe ! Force exerted on node Xe (can be updated only if Ee > 0)
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real(c_double), intent(inout), dimension(0:2,0:2) :: S1, S2 ! Contributions of nodes X1 and X2 to the virial stress tensor
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real(c_double), intent(inout), dimension(0:2,0:2,0:N-1) :: S ! Contributions of nodes X to the virial stress tensor
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real(c_double), intent(inout), dimension(0:2,0:2) :: Se ! Contributions of node Xe to the virial stress tensor (can be updated only if Ee > 0)
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real(c_double), intent(in), dimension(0:2) :: X1, X2 ! Coordinates of the segment nodes
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real(c_double), intent(in) :: R12 ! Radius of nanotube the segment (X1,X2) belongs to
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real(c_double), intent(in), dimension(0:2,0:N-1) :: X ! Coordinates of the nanotube nodes
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real(c_double), intent(in), dimension(0:2) :: Xe ! Additional node of the extended chain if Ee > 0
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integer(c_int), intent(in), dimension(0:N-1) :: BBF ! Bending buckling flags (BBF(i) = 1 in a case of buckling in node i)
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real(c_double), intent(in) :: R ! Radius of nanotube X
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integer(c_int), intent(in) :: E1, E2 ! E1 = 1 if the chain node 0 is a CNT end; E2 = 1 if the chain node N-1 is a CNT end;
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integer(c_int), intent(in) :: Ee ! Parameter defining the type of the extended chain (0,1,2)
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integer(c_int), intent(in) :: TPMType ! Type of the tubular potential (0 or 1)
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! Number of nodes in array X
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integer(c_int), intent(in) :: N
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! Interaction energies associated with nodes X1 and X2
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real(c_double), intent(inout) :: U1, U2
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! Interaction energies associated with nodes X
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real(c_double), intent(inout), dimension(0:N-1) :: U
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! Forces exerted on nodes X1 and X2
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real(c_double), intent(inout), dimension(0:2) :: F1, F2
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! Forces exerted on nodes X
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real(c_double), intent(inout), dimension(0:2,0:N-1) :: F
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! Force exerted on node Xe (can be updated only if Ee > 0)
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real(c_double), intent(inout), dimension(0:2) :: Fe
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! Contributions of nodes X1 and X2 to the virial stress tensor
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real(c_double), intent(inout), dimension(0:2,0:2) :: S1, S2
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! Contributions of nodes X to the virial stress tensor
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real(c_double), intent(inout), dimension(0:2,0:2,0:N-1) :: S
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! Contributions of node Xe to the virial stress tensor (can be updated only if Ee > 0)
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real(c_double), intent(inout), dimension(0:2,0:2) :: Se
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! Coordinates of the segment nodes
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real(c_double), intent(in), dimension(0:2) :: X1, X2
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! Radius of nanotube the segment (X1,X2) belongs to
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real(c_double), intent(in) :: R12
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! Coordinates of the nanotube nodes
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real(c_double), intent(in), dimension(0:2,0:N-1) :: X
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! Additional node of the extended chain if Ee > 0
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real(c_double), intent(in), dimension(0:2) :: Xe
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! Bending buckling flags (BBF(i) = 1 in a case of buckling in node i)
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integer(c_int), intent(in), dimension(0:N-1) :: BBF
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! Radius of nanotube X
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real(c_double), intent(in) :: R
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! E1 = 1 if the chain node 0 is a CNT end; E2 = 1 if the chain node N-1 is a CNT end;
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integer(c_int), intent(in) :: E1, E2
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! Parameter defining the type of the extended chain (0,1,2)
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integer(c_int), intent(in) :: Ee
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! Type of the tubular potential (0 or 1)
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integer(c_int), intent(in) :: TPMType
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call SegmentTubeForceField(U1, U2, U, F1, F2, F, Fe, S1, S2, S, Se, X1, X2, R12, N, X, Xe, BBF, R, E1, E2, Ee, TPMType)
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endsubroutine
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endmodule ExportCNT !**************************************************************************
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endmodule ExportCNT !*******************************************************************************
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