[0b990d] | 1 | //
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| 2 | // extent.cc
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| 3 | //
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| 4 |
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| 5 | #ifdef __GNUC__
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| 6 | #pragma implementation
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| 7 | #endif
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| 8 |
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| 9 | #include <util/misc/formio.h>
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| 10 | #include <chemistry/qc/basis/extent.h>
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| 11 |
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| 12 | using namespace std;
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| 13 | using namespace sc;
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| 14 |
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| 15 | ShellExtent::ShellExtent()
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| 16 | {
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| 17 | contributing_shells_ = 0;
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| 18 | n_[0] = n_[1] = n_[2] = 0;
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| 19 | }
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| 20 |
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| 21 | ShellExtent::~ShellExtent()
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| 22 | {
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| 23 | delete[] contributing_shells_;
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| 24 | }
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| 25 |
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| 26 | std::vector<ExtentData> &
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| 27 | ShellExtent::data(int x, int y, int z)
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| 28 | {
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| 29 | if (x>=n_[0] || y>=n_[1] || z>= n_[2] || x<0 || y<0 || z<0) {
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| 30 | ExEnv::outn() << "ShellExtent::data: out of bounds" << endl;
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| 31 | abort();
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| 32 | }
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| 33 | return contributing_shells_[z + n_[2]*(y + n_[1]*x)];
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| 34 | }
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| 35 |
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| 36 | std::vector<ExtentData> &
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| 37 | ShellExtent::data(int *b)
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| 38 | {
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| 39 | return data(b[0],b[1],b[2]);
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| 40 | }
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| 41 |
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| 42 | double
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| 43 | ShellExtent::distance(double loc, int axis, int origin, int point)
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| 44 | {
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| 45 | if (point < origin)
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| 46 | return loc - (lower_[axis]+resolution_*(point+1));
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| 47 | else if (point == origin)
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| 48 | return 0.0;
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| 49 | else
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| 50 | return loc - (lower_[axis]+resolution_*point);
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| 51 | }
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| 52 |
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| 53 | void
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| 54 | ShellExtent::init(const Ref<GaussianBasisSet>&gbs,
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| 55 | double resolution, double tolerance)
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| 56 | {
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| 57 | int i,j,k,l,m,n;
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| 58 |
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| 59 | Ref<Molecule> mol = gbs->molecule();
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| 60 | resolution_ = resolution;
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| 61 |
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| 62 | delete[] contributing_shells_;
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| 63 | n_[0] = n_[1] = n_[2] = 0;
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| 64 | for (i=0; i<3; i++) lower_[i] = 0.0;
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| 65 | contributing_shells_ = 0;
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| 66 | if (mol->natom() == 0) return;
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| 67 |
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| 68 | double upper[3];
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| 69 |
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| 70 | for (i=0; i<3; i++) upper[i] = lower_[i] = mol->r(0,i);
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| 71 |
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| 72 | for (i=0; i<mol->natom(); i++) {
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| 73 | for (j=0; j<gbs->nshell_on_center(i); j++) {
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| 74 | double r = gbs->shell(gbs->shell_on_center(i, j)).extent(tolerance);
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| 75 | for (k=0; k<3; k++) {
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| 76 | if (lower_[k]>mol->r(i,k)-r) lower_[k] = mol->r(i,k)-r;
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| 77 | if (upper [k]<mol->r(i,k)+r) upper [k] = mol->r(i,k)+r;
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| 78 | }
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| 79 | }
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| 80 | }
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| 81 |
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| 82 | for (i=0; i<3; i++) {
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| 83 | double l;
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| 84 | l = upper[i]-lower_[i];
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| 85 | n_[i] = int(l/resolution_);
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| 86 | if (n_[i]*resolution_ + lower_[i] < upper[i]) n_[i]++;
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| 87 | }
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| 88 |
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| 89 | contributing_shells_ = new std::vector<ExtentData>[n_[0]*n_[1]*n_[2]];
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| 90 |
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| 91 | for (i=0; i<mol->natom(); i++) {
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| 92 | //ExEnv::outn() << indent << "working on atom " << i << endl;
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| 93 | //ExEnv::outn() << incindent;
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| 94 | for (j=0; j<gbs->nshell_on_center(i); j++) {
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| 95 | int ishell = gbs->shell_on_center(i,j);
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| 96 | const GaussianShell &shell = gbs->shell(ishell);
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| 97 | double r = shell.extent(tolerance);
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| 98 | int ir = int(r/resolution_);
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| 99 | if (ir*resolution_ < r) ir++;
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| 100 | int atom_block[3];
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| 101 | for (l=0; l<3; l++) {
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| 102 | atom_block[l] = int((mol->r(i,l)-lower_[l])/resolution_);
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| 103 | }
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| 104 | int block[3];
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| 105 | //ExEnv::outn() << indent << "working on shell " << ishell << endl;
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| 106 | //ExEnv::outn() << incindent;
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| 107 | for (k=atom_block[0]-ir; k<=atom_block[0]+ir; k++) {
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| 108 | block[0] = k;
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| 109 | for (l=atom_block[1]-ir; l<=atom_block[1]+ir; l++) {
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| 110 | block[1] = l;
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| 111 | for (m=atom_block[2]-ir; m<=atom_block[2]+ir; m++) {
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| 112 | block[2] = m;
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| 113 | //ExEnv::outn() << indent
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| 114 | // << "working on block " << block[0]
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| 115 | // << " " << block[1]
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| 116 | // << " " << block[2] << endl;
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| 117 | // find the distance to the atom from this block
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| 118 | double dist = 0.0;
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| 119 | for (n=0; n<3; n++) {
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| 120 | double r
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| 121 | = distance(mol->r(i,n),n,atom_block[n],block[n]);
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| 122 | dist += r*r;
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| 123 | }
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| 124 | dist = sqrt(dist);
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| 125 | double bound = shell.monobound(dist);
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| 126 | //ExEnv::outn() << indent
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| 127 | // << "dist = " << dist
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| 128 | // << " bound = " << bound << endl;
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| 129 | if (bound < tolerance) continue;
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| 130 | data(block).push_back(ExtentData(ishell, bound));
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| 131 | }
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| 132 | }
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| 133 | }
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| 134 | //ExEnv::outn() << decindent;
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| 135 | }
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| 136 | //ExEnv::outn() << decindent;
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| 137 | }
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| 138 | }
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| 139 |
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| 140 | const std::vector<ExtentData> &
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| 141 | ShellExtent::contributing_shells(double x, double y, double z)
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| 142 | {
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| 143 | int i, block[3];
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| 144 | block[0] = int((x-lower_[0])/resolution_);
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| 145 | block[1] = int((y-lower_[1])/resolution_);
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| 146 | block[2] = int((z-lower_[2])/resolution_);
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| 147 | for (i=0; i<3; i++) {
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| 148 | if (block[i] < 0 || block[i] >= n_[i]) return null_;
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| 149 | }
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| 150 | return data(block);
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| 151 | }
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| 152 |
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| 153 | void
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| 154 | ShellExtent::print(ostream &o)
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| 155 | {
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| 156 | int i,j,k,l;
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| 157 |
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| 158 | o
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| 159 | << indent << "ShellExent:" << endl;
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| 160 |
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| 161 | o << incindent;
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| 162 |
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| 163 | o
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| 164 | << indent << "n = " << n_[0] << " " << n_[1] << " " << n_[2] << endl;;
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| 165 |
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| 166 | o << indent << "resolution = " << resolution_ << endl;
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| 167 |
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| 168 | o << indent
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| 169 | << "lower = " << lower_[0]
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| 170 | << " " << lower_[1]
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| 171 | << " " << lower_[2] << endl;;
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| 172 |
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| 173 | o << indent
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| 174 | << "upper = " << lower_[0] + n_[0] * resolution_
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| 175 | << " " << lower_[1] + n_[1] * resolution_
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| 176 | << " " << lower_[2] + n_[2] * resolution_ << endl;;
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| 177 |
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| 178 | for (i=0; i<n_[0]; i++) {
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| 179 | for (j=0; j<n_[1]; j++) {
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| 180 | for (k=0; k<n_[2]; k++) {
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| 181 | const std::vector<ExtentData> &d = data(i,j,k);
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| 182 | if (d.size()) {
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| 183 | o << indent
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| 184 | << i << " " << j << " " << k << ":" << endl;
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| 185 | for (l=0; l<d.size(); l++) {
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| 186 | o << indent
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| 187 | << " " << d[l].shell << " " << d[l].bound << endl;
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| 188 | }
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| 189 | }
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| 190 | }
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| 191 | }
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| 192 | }
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| 193 |
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| 194 | o << decindent;
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| 195 | }
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| 196 |
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| 197 | /////////////////////////////////////////////////////////////////////////////
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| 198 |
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| 199 | // Local Variables:
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| 200 | // mode: c++
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| 201 | // c-file-style: "CLJ"
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| 202 | // End:
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