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|
// $Id: drawmap.cxx 831 2009-03-21 17:14:58Z martin $
//
// drawmap.cpp - routine for DRAWxtl V5.4 - the GUI version
//
// Coded using the FLTK 1.1.6 widget set
//
// Larry W. Finger, Martin Kroeker and Brian Toby
//
// This module includes Fourier support routines
//
// routines contained within this file:
//
// generate_map - Generate Marching Cubes triangles from a map
// InterpolateMap - interpolate map value
// LookupMap - return the value of the mmap at one of the calculated points
// Maximize_rho - position the cursor at the local maximum (Q & D routine)
#include "drawxtl.h"
#include <stdio.h>
#include <string.h>
#include <math.h>
#include <stdlib.h>
#include <time.h>
#include "draw_ext.h"
#include "drawmap.h"
#include "DRAWxtlViewUI.h"
#include "MC.h"
#include "DRAWxtl_proto.h"
/* *************************************************************************************** */
/* Generate Marching Cubes triangles from a map with contour minValue*/
/* *************************************************************************************** */
void generate_map (float minValue, int Solid, char * Color)
{
int numOfTriangles;
float step[3];
float Red, Green, Blue;
int nxMin, nxMax, nyMin, nyMax, nzMin, nzMax; /* max and min steps along a, b & c */
int snx, sny, snz; /* number of steps along a, b & c */
unsigned int sny_snz; /* sny x snz */
int i, j, k, ijk, ii, jj;
unsigned int ni, nj, nk, si, sj, sk, sni, snj, sind;
mp4Vector * PointsList;
float fvert[3], cvert[3];
TRIANGLE *pTriangles;
char string[40];
char Color2[40];
float d1, d2, d3;
int iproj = 0;
int iMax;
int jMax;
int kMax;
if (doVrml) {
if (!drvui->fpoutv){
Error_Box("Invalid vrml file path in drawmap.");
return;
}
}
if (!FourierPt)
return;
drvui->mainWindow->cursor(FL_CURSOR_WAIT);
strcpy(string,Color);
strcpy(Color2,Color);
Transform_VRML_Color(string);
Transform_POV_Color(Color2);
(void) sscanf(string, "%f %f %f", &Red, &Green, &Blue);
step[0]= 1.0f / (float)mapstep_a;
step[1]= 1.0f / (float)mapstep_b;
step[2]= 1.0f / (float)mapstep_c;
nxMin = (int)(max(xMin,drvui->frames[drvui->frame_no].cryst_lim[0]) * mapstep_a);
nxMax = (int)(min(xMax,drvui->frames[drvui->frame_no].cryst_lim[3]) * mapstep_a);
nyMin = (int)(max(yMin,drvui->frames[drvui->frame_no].cryst_lim[1]) * mapstep_b);
nyMax = (int)(min(yMax,drvui->frames[drvui->frame_no].cryst_lim[4]) * mapstep_b);
nzMin = (int)(max(zMin,drvui->frames[drvui->frame_no].cryst_lim[2]) * mapstep_c);
nzMax = (int)(min(zMax,drvui->frames[drvui->frame_no].cryst_lim[5]) * mapstep_c);
snx = abs(nxMax - nxMin + 1);
sny = abs(nyMax - nyMin + 1);
snz = abs(nzMax - nzMin + 1);
iMax = nxMax + 1;
jMax = nyMax + 1;
kMax = nzMax + 1;
if (snx == 1) {
iproj = 1;
snx++;
iMax++;
}
if (sny == 1) {
iproj = 2;
sny++;
jMax++;
}
if (snz == 1) {
iproj = 3;
snz++;
kMax++;
}
sny_snz = sny * snz;
/* create a new set of Fourier points */
PointsList = (mp4Vector *) zalloc(sizeof(mp4Vector) * (snx + 1) * (sny + 1) * (snz + 1));
if (PointsList == NULL) {
Error_Box("Error allocating space for PointsList vectors.");
return;
}
for (i = nxMin, si = 0; i <= iMax; i++, si++) {
ni = i;
ni = (5 * mapstep_a + ni) % mapstep_a; /* this will 'wrap' around any value (negative or positive) */
sni = si * sny_snz;
fvert[0] = i * step[0];
if (iproj == 1) {
ni = nxMin;
fvert[0] = ni * step[0] + 0.001f;
}
for (j = nyMin, sj = 0; j <= jMax; j++, sj++) {
nj = j;
nj = (5 * mapstep_b + nj) % mapstep_b;
snj = sj * snz;
fvert[1] = j * step[1];
if (iproj == 2) {
nj = nyMin;
fvert[1] = nj * step[1] + 0.001f;
}
for (k = nzMin, sk = 0; k <= kMax; k++, sk++) {
nk = k;
nk = (5 * mapstep_c + nk) % mapstep_c;
sind = sni + snj + sk;
fvert[2] = k * step[2];
if (iproj == 3) {
nk = nzMin;
fvert[2] = nk * step[2] + 0.001f;
}
/* convert Fractional to Orthonormal Coords */
for (ii = 0; ii <= 2; ++ii) { /* convert vertex coordinates to Cartesian */
cvert[ii] = 0.0f;
for (jj = 0; jj <= 2; ++jj)
cvert[ii] += (float) drvui->b_mat[ii][jj] * (fvert[jj] - origin[jj]);
}
PointsList[sind].x = cvert[0];
PointsList[sind].y = cvert[1];
PointsList[sind].z = cvert[2];
ijk = ni * mapstep_b * mapstep_c + nj * mapstep_c + nk;
PointsList[sind].val = FourierPt[ijk];
}
}
}
/* create contours from grid of points with matching cubes */
pTriangles= MC(snx-1, sny-1, snz-1, step[0], step[1], step[2], minValue, PointsList, numOfTriangles);
free (PointsList);
if (numOfTriangles<=0) return;
glPushMatrix ();
if (!Solid) {
glPolygonMode(GL_FRONT_AND_BACK, GL_LINE);
glDisable(GL_LIGHTING);
} else
glMaterialf( GL_FRONT, GL_SHININESS, 0.0); /* disable shinyness */
glColor3f (Red, Green, Blue);
glBegin(GL_TRIANGLES);
for (i=0; i < numOfTriangles; i++) {
d1 = (pTriangles[i].p[0].x - pTriangles[i].p[1].x) *
(pTriangles[i].p[0].x - pTriangles[i].p[1].x) +
(pTriangles[i].p[0].y - pTriangles[i].p[1].y) *
(pTriangles[i].p[0].y - pTriangles[i].p[1].y) +
(pTriangles[i].p[0].z - pTriangles[i].p[1].z) *
(pTriangles[i].p[0].z - pTriangles[i].p[1].z);
d2 = (pTriangles[i].p[2].x - pTriangles[i].p[1].x) *
(pTriangles[i].p[2].x - pTriangles[i].p[1].x) +
(pTriangles[i].p[2].y - pTriangles[i].p[1].y) *
(pTriangles[i].p[2].y - pTriangles[i].p[1].y) +
(pTriangles[i].p[2].z - pTriangles[i].p[1].z) *
(pTriangles[i].p[2].z - pTriangles[i].p[1].z);
d3 = (pTriangles[i].p[2].x - pTriangles[i].p[0].x) *
(pTriangles[i].p[2].x - pTriangles[i].p[0].x) +
(pTriangles[i].p[2].y - pTriangles[i].p[0].y) *
(pTriangles[i].p[2].y - pTriangles[i].p[0].y) +
(pTriangles[i].p[2].z - pTriangles[i].p[0].z) *
(pTriangles[i].p[2].z - pTriangles[i].p[0].z);
// skip excursions completely across the cell when a contour reaches the edge
if ((d1 > 1000.0f * step[0] * step[0]) || (d2 > 1000.0f * step[1] *step[1]) ||
(d3 > 1000.0f * step[2] * step[2]))
continue;
if (minValue > 0) {
if (doVrml) {
if (!Vrml2) {
fprintf(drvui->fpoutv," Separator {\n");
fprintf(drvui->fpoutv," Material { diffuseColor %s }\n",string);
fprintf(drvui->fpoutv,"Coordinate3 { point [\n");
} else {
fprintf(drvui->fpoutv," Shape {\n");
if (Solid) {
fprintf(drvui->fpoutv," appearance Appearance {\n");
fprintf(drvui->fpoutv," material Material {diffuseColor %s}\n",string);
fprintf(drvui->fpoutv," }\n geometry IndexedFaceSet { coord Coordinate{ point [\n");
} else
fprintf(drvui->fpoutv," geometry IndexedLineSet { coord Coordinate{ point [\n");
}
}
if (doPOV) {
if (!Solid){
if (d1 > 0.00001f) {
fprintf (drvui->fpoutp," cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n",
pTriangles[i].p[0].x,pTriangles[i].p[0].y,pTriangles[i].p[0].z,
pTriangles[i].p[1].x,pTriangles[i].p[1].y,pTriangles[i].p[1].z,
0.0001*Scale);
fprintf (drvui->fpoutp," texture{pigment{color %s }}\n }\n", Color2);
}
if (d2 > 0.00001f) {
fprintf (drvui->fpoutp," cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n",
pTriangles[i].p[1].x,pTriangles[i].p[1].y,pTriangles[i].p[1].z,
pTriangles[i].p[2].x,pTriangles[i].p[2].y,pTriangles[i].p[2].z,
0.0001*Scale);
fprintf (drvui->fpoutp," texture{pigment{color %s }}\n }\n", Color2);
}
if (d3 > 0.00001f) {
fprintf (drvui->fpoutp," cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n",
pTriangles[i].p[2].x,pTriangles[i].p[2].y,pTriangles[i].p[2].z,
pTriangles[i].p[0].x,pTriangles[i].p[0].y,pTriangles[i].p[0].z,
0.0001*Scale);
fprintf (drvui->fpoutp," texture{pigment{color %s }}\n }\n", Color2);
}
}
if (Solid)
fprintf(drvui->fpoutp,"triangle {\n");
}
for (j=0; j < 3; j++) {
if (Solid)
glNormal3f(pTriangles[i].norm[j].x, pTriangles[i].norm[j].y, pTriangles[i].norm[j].z);
glVertex3f(pTriangles[i].p[j].x, pTriangles[i].p[j].y, pTriangles[i].p[j].z);
if (Solid && doPOV)
fprintf(drvui->fpoutp,"<%8.5f, %8.5f, %8.5f>",pTriangles[i].p[j].x,
pTriangles[i].p[j].y, pTriangles[i].p[j].z);
if (doVrml) fprintf(drvui->fpoutv," %5.3f %5.3f %5.3f",pTriangles[i].p[j].x,
pTriangles[i].p[j].y, pTriangles[i].p[j].z);
if (j < 2) {
if (Solid && doPOV)
fprintf(drvui->fpoutp,",");
if (doVrml) fprintf(drvui->fpoutv,",\n");
} else {
if (Solid && doPOV)
fprintf(drvui->fpoutp,"\n texture{pigment{color %s }}\n }\n", Color2);
if (doVrml) fprintf(drvui->fpoutv,"]\n");
}
}// for (j...
if (doVrml) {
if (Vrml2) {
if (Solid) {
fprintf(drvui->fpoutv," }\n coordIndex [ 0,1,2,-1]\n solid FALSE\n convex"
" TRUE\n creaseAngle 1.57075\n }\n }\n");
} else {
fprintf(drvui->fpoutv," }\n coordIndex [ 0,1,2,-1]\n color Color { color [%s]"
"}\n colorIndex [0]\n colorPerVertex FALSE\n }\n }\n",string);
}
} else {
if (Solid) {
fprintf(drvui->fpoutv,"}\n IndexedFaceSet { coordIndex [0,1,2,-1] }\n}\n");
} else {
fprintf(drvui->fpoutv,"}\n IndexedLineSet { coordIndex [0,1,2,-1] }\n}\n");
}
}
}
} else { // if (minValue > 0)
if (doVrml) {
if (!Vrml2) {
fprintf(drvui->fpoutv," Separator {\n");
fprintf(drvui->fpoutv," Material { diffuseColor %s }\n",string);
fprintf(drvui->fpoutv,"Coordinate3 { point [\n");
} else {
fprintf(drvui->fpoutv," Shape {\n");
if (Solid) {
fprintf(drvui->fpoutv," appearance Appearance {\n");
fprintf(drvui->fpoutv," material Material {diffuseColor %s}\n",string);
fprintf(drvui->fpoutv," }\n geometry IndexedFaceSet { coord Coordinate{ point [\n");
} else
fprintf(drvui->fpoutv," geometry IndexedLineSet { coord Coordinate{ point [\n");
}
}
if (doPOV) {
if (!Solid) {
if (d1 > 0.00001f) { // skip zero length cylinder
fprintf (drvui->fpoutp," cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n",
pTriangles[i].p[0].x,pTriangles[i].p[0].y,pTriangles[i].p[0].z,
pTriangles[i].p[1].x,pTriangles[i].p[1].y,pTriangles[i].p[1].z,
0.0001*Scale);
fprintf (drvui->fpoutp," texture{pigment{color %s }}\n }\n", Color2);
}
if (d2 > 0.00001f) { // skip zero length cylinder
fprintf (drvui->fpoutp," cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n",
pTriangles[i].p[1].x,pTriangles[i].p[1].y,pTriangles[i].p[1].z,
pTriangles[i].p[2].x,pTriangles[i].p[2].y,pTriangles[i].p[2].z,
0.0001*Scale);
fprintf (drvui->fpoutp," texture{pigment{color %s }}\n }\n", Color2);
}
if (d3 > 0.00001f) { // skip zero length cylinder
fprintf (drvui->fpoutp," cylinder { <%f,%f,%f>,<%f,%f,%f>,%f\n",
pTriangles[i].p[2].x,pTriangles[i].p[2].y,pTriangles[i].p[2].z,
pTriangles[i].p[0].x,pTriangles[i].p[0].y,pTriangles[i].p[0].z,
0.0001*Scale);
fprintf (drvui->fpoutp," texture{pigment{color %s }}\n }\n", Color2);
}
}
if (Solid)
fprintf(drvui->fpoutp,"triangle {\n");
}
for (j=2; j >=0; j--) {
if (Solid)
glNormal3f(pTriangles[i].norm[j].x, pTriangles[i].norm[j].y, pTriangles[i].norm[j].z);
glVertex3f(pTriangles[i].p[j].x, pTriangles[i].p[j].y, pTriangles[i].p[j].z);
if (Solid && doPOV)
fprintf(drvui->fpoutp,"<%8.5f, %8.5f, %8.5f>",pTriangles[i].p[j].x,
pTriangles[i].p[j].y, pTriangles[i].p[j].z);
if (doVrml) fprintf(drvui->fpoutv," %5.3f %5.3f %5.3f",pTriangles[i].p[j].x,
pTriangles[i].p[j].y, pTriangles[i].p[j].z);
if (j > 0) {
if (Solid && doPOV)
fprintf(drvui->fpoutp,",");
if (doVrml) fprintf(drvui->fpoutv,",\n");
} else {
if (Solid && doPOV)
fprintf(drvui->fpoutp,"\n texture{pigment{color %s }}\n }\n", Color2);
if (doVrml) fprintf(drvui->fpoutv,"]\n");
}
}
if (doVrml) {
if (Vrml2) {
if (Solid) {
fprintf(drvui->fpoutv,"}\n coordIndex [ 1,2,3,-1]\n solid FALSE\n convex TRUE\n"
" creaseAngle 1.57075\n }\n }\n");
} else {
fprintf(drvui->fpoutv," }\n coordIndex [ 0,1,2,-1]\n color Color { color [%s]"
"}\n colorIndex [0]\n colorPerVertex FALSE\n }\n }\n",string);
}
} else {
if (Solid) {
fprintf(drvui->fpoutv,"}\n IndexedFaceSet { coordIndex [1,2,3,-1] }\n}\n");
} else {
fprintf(drvui->fpoutv,"}\n IndexedLineSet { coordIndex [1,2,3,-1] }\n}\n");
}
}
}
} // if (minValue > 0)
}
glEnd();
if (!Solid) {
glPolygonMode(GL_FRONT_AND_BACK, GL_FILL);
glEnable(GL_LIGHTING);
}
glPopMatrix ();
free(pTriangles); /* free the contour array */
drvui->mainWindow->cursor(FL_CURSOR_DEFAULT);
}
/* interpolate rho on a 3-D grid */
float InterpolateMap (float x, float y, float z)
{
/* for simplicity, use weighting appropriate for a cubic grid (should be better than no interpolation) */
int ix,iy,iz;
int ix1,iy1,iz1;
float Xmin, Ymin, Zmin, Xmax, Ymax, Zmax, AvgRho;
/* Compute the grid points on either size of x, then map those points onto the 3D array indices */
ix=((int)(x*mapstep_a));
Xmin = ((float) ix)/mapstep_a;
Xmax = ((float) (ix+1))/mapstep_a;
ix=((int)(x*mapstep_a))%mapstep_a;
ix1= (ix + 1) % mapstep_a;
/* ditto for y & z */
iy=((int)(y*mapstep_b));
Ymin = ((float) iy)/mapstep_b;
Ymax = ((float) (iy+1))/mapstep_b;
iy=((int)(y*mapstep_b))%mapstep_b;
iy1= (iy + 1) % mapstep_b;
iz=((int)(z*mapstep_c));
Zmin = ((float) iz)/mapstep_c;
Zmax = ((float) (iz+1))/mapstep_c;
iz=((int)(z*mapstep_c))%mapstep_c;
iz1= (iz + 1) % mapstep_c;
AvgRho = FourierPt[LookupMap(ix, iy, iz) ]* (Xmax-x) * (Ymax-y) * (Zmax-z);
AvgRho += FourierPt[LookupMap(ix1,iy, iz) ]* (x-Xmin) * (Ymax-y) * (Zmax-z);
AvgRho += FourierPt[LookupMap(ix1,iy1,iz)]* (x-Xmin) * (y-Ymin) * (Zmax-z);
AvgRho += FourierPt[LookupMap(ix1,iy, iz1)]* (x-Xmin) * (Ymax-y) * (z-Zmin);
AvgRho += FourierPt[LookupMap(ix, iy1,iz) ]* (Xmax-x) * (y-Ymin) * (Zmax-z);
AvgRho += FourierPt[LookupMap(ix, iy1,iz1)]* (Xmax-x) * (y-Ymin) * (z-Zmin);
AvgRho += FourierPt[LookupMap(ix, iy, iz1)]* (Xmax-x) * (Ymax-y) * (z-Zmin);
AvgRho += FourierPt[LookupMap(ix1,iy1,iz1)]* (x-Xmin) * (y-Ymin) * (z-Zmin);
AvgRho /= (Xmax-Xmin) * (Ymax-Ymin) * (Zmax-Zmin);
return AvgRho;
}
/* lookup a point in the Fourier map */
int LookupMap(int ix, int iy, int iz)
{
return abs(ix*mapstep_b*mapstep_c + iy*mapstep_c + ((mapstep_c+ iz % mapstep_c)% mapstep_c));
}
int Maximize_rho(int Sense)
{
// find min/max in rho - Sense is -1 if min, +1 if max
float rhomax = -1.0e15f;
int i, j, k, l;
float w0[3][3][3];
int maxpt;
float param[7];
int map[3];
if (! ReadFourMap)
return (-1);
// extract 3x3x3 array of points around the current position
for (i=0; i<7; i++)
param[i] = 0.0f;
map[0] = (int)((float)mapstep_a * cur_cen[0] + 0.5);
map[1] = (int)((float)mapstep_b * cur_cen[1] + 0.5);
map[2] = (int)((float)mapstep_c * cur_cen[2] + 0.5);
while (1) {
rhomax = -1.0e15f;
maxpt = -1;
for (i=0; i<3; i++) {
for (j=0; j<3; j++) {
for (k=0; k<3; k++) {
l = (map[0] +i - 1) * mapstep_b * mapstep_c
+ (map[1] + j - 1) * mapstep_c + map[2] + k - 1;
w0[i][j][k] = (float) Sense * FourierPt[l];
if (w0[i][j][k] > rhomax) {
rhomax = w0[i][j][k];
maxpt = (i * 100) + (j * 10) + k;
}
}
}
}
if (maxpt == 111)
break; // maximum in middle
k = maxpt % 10; // shift maximum to middle
j = maxpt/10 % 10;
i = maxpt / 100;
map[2] += k-1;
map[1] += j-1;
map[0] += i-1;
i = 0;
if (map[0] < 1) {
map[0] = 1;
i = 1;
}
if (map[1] < 1) {
map[1] = 1;
i = 1;
}
if (map[2] < 1) {
map[2] = 1;
i = 1;
}
if (map[0] > mapstep_a-1) {
map[0] = mapstep_a-1;
i = 1;
}
if (map[1] > mapstep_b-1) {
map[1] = mapstep_b-1;
i = 1;
}
if (map[2] > mapstep_c-1) {
map[2] = mapstep_c-1;
i = 1;
}
if (i) break;
cur_cen[2] = map[2]/(float)mapstep_c;
cur_cen[1] = map[1]/(float)mapstep_b;
cur_cen[0] = map[0]/(float)mapstep_a;
}
param[3] = -w0[1][1][1] + (w0[0][1][1] + w0[2][1][1]) * 0.5f;
param[4] = -w0[1][1][1] + (w0[1][0][1] + w0[1][2][1]) * 0.5f;
param[5] = -w0[1][1][1] + (w0[1][1][0] + w0[1][1][2]) * 0.5f;
if (param[3] != 0.0f)
param[0] = (w0[0][1][1] - w0[2][1][1]) * 0.25f/param[3];
if (param[4] != 0.0f)
param[1] = (w0[1][0][1] - w0[1][2][1]) * 0.25f/param[4];
if (param[5] != 0.0f)
param[2] = (w0[1][1][0] - w0[1][1][2]) * 0.25f/param[5];
param[6] = w0[1][1][1] - param[3] * param[0] * param[0]
- param[4] * param[1] * param[1] - param[5] * param[2] * param[2];
cur_cen[0] += param[0]/mapstep_a;
cur_cen[1] += param[1]/mapstep_b;
cur_cen[2] += param[2]/mapstep_c;
i = 0;
for (k=0; k<nvert; k++) {
if(fabs(o_vert[3*k] - cur_cen[0]) + fabs(o_vert[3*k+1] - cur_cen[1])
+ fabs(o_vert[3*k+2] - cur_cen[2]) < 0.001) i = k;
}
if (i) return i; // position already in vertex list
drvui->orig_atom_no[nvert] = -1; // new position - add it
for (k = 0; k < 3; k++) {
o_vert[3 * nvert + k] = cur_cen[k];
s_vert[3 * nvert + k] = 0.0f;
for (l = 0; l < 3; l++) { /* calculate cartesian coordinates */
s_vert[3 * nvert + k] +=
(float) drvui->b_mat[k][l] * (cur_cen[l] - origin[l]);
}
}
vert_sym_no[nvert++] = 0;
if (!check_vert_alloc(nvert, 1))
return (-1);
return (nvert-1);
}
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