GeometryDihedral.C

00001 /***************************************************************************
00002 *cr 
00003 *cr (C) Copyright 1995-2019 The Board of Trustees of the 
00004 *cr University of Illinois 
00005 *cr All Rights Reserved 
00006 *cr 
00007 ***************************************************************************/
00008 
00009 /***************************************************************************
00010 * RCS INFORMATION:
00011 *
00012 * $RCSfile: GeometryDihedral.C,v $
00013 * $Author: johns $ $Locker: $ $State: Exp $
00014 * $Revision: 1.31 $ $Date: 2019年01月17日 21:20:59 $
00015 *
00016 ***************************************************************************
00017 * DESCRIPTION:
00018 *
00019 * Measures the angle between four atoms, and draws a marker for the dihedral
00020 * into the display list for a given Displayable.
00021 *
00022 ***************************************************************************/
00023 
00024 #include <stdio.h>
00025 
00026 #include "GeometryDihedral.h"
00027 #include "MoleculeList.h"
00028 #include "Molecule.h"
00029 #include "utilities.h"
00030 
00031 
00033 GeometryDihedral::GeometryDihedral(int *m, int *a, const int *cell, 
00034 MoleculeList *mlist, 
00035 CommandQueue *cq, Displayable *d)
00036 : GeometryMol(4, m, a, cell, mlist, cq, d) {
00037 
00038 }
00039 
00040 
00041 
00043 
00044 // recalculate the value of this geometry, and return it
00045 float GeometryDihedral::calculate(void) {
00046 
00047 // get coords to calculate distance 
00048 float pos1[3], pos2[3], pos3[3], pos4[3]; 
00049 if(!normal_atom_coord(0, pos1))
00050 return 0.0;
00051 if(!normal_atom_coord(1, pos2))
00052 return 0.0;
00053 if(!normal_atom_coord(2, pos3))
00054 return 0.0;
00055 if(!normal_atom_coord(3, pos4))
00056 return 0.0;
00057 
00058 return (geomValue = dihedral(pos1, pos2, pos3, pos4));
00059 }
00060 
00061 
00062 // draw the geometry marker in the given Displayable's drawing list
00063 void GeometryDihedral::create_cmd_list() {
00064 char valbuf[32];
00065 
00066 // get the transformed positions, and draw a line between them
00067 reset_disp_list();
00068 float pos1[3], pos2[3], pos3[3], pos4[3];
00069 if(!transformed_atom_coord(0, pos1))
00070 return;
00071 if(!transformed_atom_coord(1, pos2))
00072 return;
00073 if(!transformed_atom_coord(2, pos3))
00074 return;
00075 if(!transformed_atom_coord(3, pos4))
00076 return;
00077 
00078 DispCmdColorIndex cmdColor;
00079 cmdColor.putdata(my_color, cmdList);
00080 
00081 DispCmdLineType cmdLineType;
00082 DispCmdLineWidth cmdLineWidth;
00083 cmdLineType.putdata(DASHEDLINE, cmdList);
00084 cmdLineWidth.putdata(4, cmdList);
00085 
00086 // draw a line into the given Displayable
00087 display_line(pos1, pos2, cmdList);
00088 display_line(pos2, pos3, cmdList);
00089 display_line(pos3, pos4, cmdList);
00090 
00091 // print value of distance at midpoint
00092 midpoint(valuePos, pos2, pos3);
00093 // left-align the value so that it doesn't appear to shift its position
00094 // when the label text size changes. Shift it to the right by a constant
00095 // amount so that it doesn't intersect the line.
00096 valuePos[0] += 0.05f;
00097 sprintf(valbuf, "%-7.2f", geomValue);
00098 display_string(valbuf, cmdList);
00099 }
00100 
00101 void GeometryDihedral::set_pick(void) {
00102 // set the Tcl values
00103 if (objIndex[0] == objIndex[1] && objIndex[1] == objIndex[2] &&
00104 objIndex[2] == objIndex[3]) {
00105 set_pick_selection(objIndex[0], 4, comIndex);
00106 } else {
00107 set_pick_selection();
00108 }
00109 set_pick_value(geomValue);
00110 }
00111