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!---------------------------------------------------------------------- |
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! Copyright 2003-2014 Ecole Normale Supérieure de Lyon, |
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! Centre National de la Recherche Scientifique, |
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! Université Claude Bernard Lyon 1. All rights reserved. |
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! |
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! This work is registered with the Agency for the Protection of Programs |
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! as IDDN.FR.001.100009.000.S.P.2014.000.30625 |
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! |
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! Authors: P. Fleurat-Lessard, P. Dayal |
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! Contact: optnpath@gmail.com |
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! |
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! This file is part of "Opt'n Path". |
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! |
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! "Opt'n Path" is free software: you can redistribute it and/or modify |
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! it under the terms of the GNU Affero General Public License as |
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! published by the Free Software Foundation, either version 3 of the License, |
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! or (at your option) any later version. |
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! |
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! "Opt'n Path" is distributed in the hope that it will be useful, |
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! but WITHOUT ANY WARRANTY; without even the implied warranty of |
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! |
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! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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! GNU Affero General Public License for more details. |
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! |
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! You should have received a copy of the GNU Affero General Public License |
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! along with "Opt'n Path". If not, see <http://www.gnu.org/licenses/>. |
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! |
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! Contact The Office of Technology Licensing, valorisation@ens-lyon.fr, |
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! for commercial licensing opportunities. |
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!---------------------------------------------------------------------- |
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|
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!================================================================ |
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! vecteur |
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!================================================================ |
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|
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SUBROUTINE vecteur(n1,n2,x,y,z,vx,vy,vz,norm) |
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|
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use Path_module, only : NAt, KINT, KREAL |
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|
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|
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integer(KINT) :: n1,n2 |
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real(KREAL) :: x(Nat),y(Nat),z(Nat) |
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real(KREAL) :: vx,vy,vz,norm |
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|
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vx=x(n2)-x(n1) |
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vy=y(n2)-y(n1) |
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vz=z(n2)-z(n1) |
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|
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!norm=dsqrt( vx*vx + vy*vy + vz*vz ) |
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norm=sqrt( vx*vx + vy*vy + vz*vz ) |
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|
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! write(6,*) |
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! write(6,*) vx,vy,vz,norm |
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! write(6,*) |
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|
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RETURN |
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END |
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|
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!================================================================ |
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! angle |
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!================================================================ |
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|
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FUNCTION angle(v1x,v1y,v1z,norm1,v2x,v2y,v2z,norm2) |
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|
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|
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use Path_module, only : Pi,KREAL |
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|
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real(KREAL) :: v1x,v1y,v1z,norm1 |
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real(KREAL) :: v2x,v2y,v2z,norm2 |
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real(KREAL) :: angle,ps |
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|
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! write(6,*) |
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! write(6,*) v1x,v1y,v1z,norm1 |
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! write(6,*) v2x,v2y,v2z,norm2 |
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! write(6,*) |
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IF (abs(norm1) .LT. 1.D-4) THEN |
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STOP 'Angle: norm1 egale 0' |
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ELSE IF (abs(norm2) .LT. 1.D-4) THEN |
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STOP 'Angle: norm2 egale 0' |
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ELSE |
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ps=v1x*v2x+v1y*v2y+v1z*v2z |
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angle=dacos(ps/(norm1*norm2))*180./Pi |
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ENDIF |
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|
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RETURN |
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END |
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|
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|
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!================================================================ |
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! angle oriente (dihedre) |
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!================================================================ |
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|
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FUNCTION angle_d(v1x,v1y,v1z,norm1, & |
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v2x,v2y,v2z,norm2, & |
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v3x,v3y,v3z,norm3) |
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|
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use Path_module, only : Pi, KREAL |
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|
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real(KREAL) :: v1x,v1y,v1z,norm1 |
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real(KREAL) :: v2x,v2y,v2z,norm2 |
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real(KREAL) :: v3x,v3y,v3z,norm3 |
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real(KREAL) :: angle_d,ca,sa |
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|
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! write(6,*) |
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! write(6,*) v1x,v1y,v1z,norm1 |
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! write(6,*) v2x,v2y,v2z,norm2 |
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! write(6,*) v3x,v3y,v3z,norm3 |
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! write(6,*) |
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!Print *, 'Inside angle_d' |
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IF (abs(norm1) .LT. 1.D-4) THEN |
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STOP 'Angle_d: norm1 egale 0' |
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ELSE IF (abs(norm2) .LT. 1.D-4) THEN |
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STOP 'Angle_d: norm2 egale 0' |
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ELSE IF (abs(norm3) .LT. 1.D-4) THEN |
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STOP 'Angle_d: norm3 egale 0' |
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ELSE |
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ca=(v1x*v2x+v1y*v2y+v1z*v2z)/(norm1*norm2) |
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sa=(v1x*(v2y*v3z-v2z*v3y) & |
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-v1y*(v2x*v3z-v2z*v3x) & |
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+v1z*(v2x*v3y-v2y*v3x)) & |
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/(norm1*norm2*norm3) |
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angle_d=datan2(sa,ca)*180./Pi |
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! write(*,*) sa,ca,angle_d,norm1,norm2,norm3 |
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ENDIF |
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!Print *, 'End of angle_d' |
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RETURN |
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END |
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|
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!================================================================ |
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! produit vectoriel |
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!================================================================ |
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|
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SUBROUTINE produit_vect(v1x,v1y,v1z, & |
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v2x,v2y,v2z, & |
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v3x,v3y,v3z,norm3) |
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|
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use Path_module, only : KREAL |
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|
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real(KREAL) :: v1x,v1y,v1z ! what do you do with norm1, norm2??? |
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real(KREAL) :: v2x,v2y,v2z |
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real(KREAL) :: v3x,v3y,v3z,norm3 |
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|
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v3x= v1y*v2z-v1z*v2y |
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v3y=-v1x*v2z+v1z*v2x |
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v3z= v1x*v2y-v1y*v2x |
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|
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norm3=dsqrt( v3x*v3x + v3y*v3y + v3z*v3z ) |
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|
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|
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RETURN |
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END |
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|
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!================================================================ |
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! rotation suivant l axe x de phi tq a11=cos(phi) a12=sin(phi) |
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!================================================================ |
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|
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SUBROUTINE rota_x(v1x,v1y,v1z,a11,a12) |
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|
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use Path_module, only : KREAL |
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|
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real(KREAL) :: v1x,v1y,v1z |
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real(KREAL) :: v2x,v2y,v2z |
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real(KREAL) :: a11,a12 |
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|
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v2x= v1x |
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v2y= a11*v1y - a12*v1z |
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v2z= a12*v1y + a11*v1z |
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|
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v1x=v2x |
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v1y=v2y |
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v1z=v2z |
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|
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|
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RETURN |
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END |
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|
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|
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!================================================================ |
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! rotation suivant l axe y de phi tq a11=cos(phi) a12=sin(phi) |
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!================================================================ |
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|
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SUBROUTINE rota_y(v1x,v1y,v1z,a11,a12) |
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|
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use Path_module, only : KREAL |
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|
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real(KREAL) :: v1x,v1y,v1z |
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real(KREAL) :: v2x,v2y,v2z |
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real(KREAL) :: a11,a12 |
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|
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v2x= a11*v1x - a12*v1z |
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v2y= v1y |
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v2z= a12*v1x + a11*v1z |
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v1x=v2x |
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v1y=v2y |
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v1z=v2z |
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|
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RETURN |
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END |
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|
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|
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!================================================================ |
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! rotation suivant l axe z de phi tq a11=cos(phi) a12=sin(phi) |
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!================================================================ |
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|
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SUBROUTINE rota_z(v1x,v1y,v1z,a11,a12) |
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|
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use Path_module, only : KREAL |
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|
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real(KREAL) :: v1x,v1y,v1z |
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real(KREAL) :: v2x,v2y,v2z |
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real(KREAL) :: a11,a12 |
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|
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v2x= a11*v1x - a12*v1y |
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v2y= a12*v1x + a11*v1y |
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v2z= v1z |
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|
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v1x=v2x |
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v1y=v2y |
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v1z=v2z |
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|
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RETURN |
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END |