d7/df3/vector__atom__movements_8c_source.html

00001 /* File vector_movements.c begun on 20071231 by BLFoley.
00002  * Purpose: Provide functions that will move the atoms in a
00003  * structure according to vectors contained in the structure.
00004  */
00005 #include <mylib.h>
00006 #include <molecules.h>
00007 //#include "../inc/mylib.h"
00008 //#include "../inc/molecules.h"
00009 /****************** shift_molecule_atoms_by_vector() *********************/
00010 /* Moves each atom in a molecule acording to a vector saved within the
00011  * molecule.  Moves the atoms according to the requested scale times the
00012  * vector.  For coordinates, -1 means use main coordinate set. Usage:
00013  * shift_molecule_atoms_by_vector(molecule *m,int xs,int xt,int vr, double scale)
00014  *      molecule *m     = the molecule containing the data
00015  *      int xs          = the source coordinates (the coords to be shifted)
00016  *      int xt          = the target coordinated (where to put the shifted coords)
00017  *      int vr          = the vector by which to shift the atoms
00018  *      double scale    = vector scale factor to use for the shifting
00019  */
00020
00021 void shift_molecule_atoms_by_vector_scale(molecule *m,int xs,int xt,int vr, double scale){
00022 int ta=0,tb,tuse=0,tsz=0,tbins=0;
00023 coord_3D c;
00024
00025 // move atoms by scale * vector
00026 if((xs==-1)&&(xt==-1)){
00027         for(ta=0;ta<m[0].nr;ta++){
00028                 for(tb=0;tb<m[0].r[ta].na;tb++){
00029                         c=scalarmult_coord(vec_to_coord(m[0].r[ta].a[tb].v[vr]),scale);
00030                         m[0].r[ta].a[tb].x=add_coord(m[0].r[ta].a[tb].x,c);
00031                         }
00032                 }
00033         }
00034 if((xs!=-1)&&(xt==-1)){
00035         for(ta=0;ta<m[0].nr;ta++){
00036                 for(tb=0;tb<m[0].r[ta].na;tb++){
00037                         tuse=malloc_usable_size(m[0].r[ta].a[tb].xa);
00038                         tsz=sizeof(coord_3D);
00039                         tbins=tuse/tsz;
00040                         if(tbins<(xs+1)){mywhine("memory issue: source coords (1) not allocated in shift_molecule_atoms_by_vector_scale");}
00041                         c=scalarmult_coord(vec_to_coord(m[0].r[ta].a[tb].v[vr]),scale);
00042                         m[0].r[ta].a[tb].x=add_coord(m[0].r[ta].a[tb].xa[xs],c);
00043                         }
00044                 }
00045         }
00046 if((xs==-1)&&(xt!=-1)){
00047         for(ta=0;ta<m[0].nr;ta++){
00048                 for(tb=0;tb<m[0].r[ta].na;tb++){
00049                         tuse=malloc_usable_size(m[0].r[ta].a[tb].xa);
00050                         tsz=sizeof(coord_3D);
00051                         tbins=tuse/tsz;
00052                         if(tbins<(xt+1)){mywhine("memory issue: translated coords (1) not allocated in shift_molecule_atoms_by_vector_scale");}
00053                         c=scalarmult_coord(vec_to_coord(m[0].r[ta].a[tb].v[vr]),scale);
00054                         m[0].r[ta].a[tb].xa[xt]=add_coord(m[0].r[ta].a[tb].x,c);
00055                         }
00056                 }
00057         }
00058 if((xs!=-1)&&(xt!=-1)){
00059         for(ta=0;ta<m[0].nr;ta++){
00060                 for(tb=0;tb<m[0].r[ta].na;tb++){
00061                         tuse=malloc_usable_size(m[0].r[ta].a[tb].xa);
00062                         tsz=sizeof(coord_3D);
00063                         tbins=tuse/tsz;
00064                         if(tbins<(xs+1)){mywhine("memory issue: source coords (2) not allocated in shift_molecule_atoms_by_vector_scale");}
00065                         if(tbins<(xt+1)){mywhine("memory issue: translated coords (2) not allocated in shift_molecule_atoms_by_vector_scale");}
00066                         c=scalarmult_coord(vec_to_coord(m[0].r[ta].a[tb].v[vr]),scale);
00067                         m[0].r[ta].a[tb].xa[xt]=add_coord(m[0].r[ta].a[tb].xa[xs],c);
00068                         }
00069                 }
00070         }
00071 return;
00072 }