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Small refactor to accommodate support for >=, <= and == operators in selections

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This commit is contained in:
Pedro Sousa Lacerda
2025-12-06 09:46:17 -03:00
committed by Jarrett Johnson
parent 9c92399973
commit 796d84edec
2 changed files with 47 additions and 157 deletions
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194
layer3/Selector.cpp
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@@ -8504,169 +8504,49 @@ static int SelectorSelect2(PyMOLGlobals * G, EvalElem * base, int state)
case SELE_BVLx:
case SELE_QVLx:
oper = WordKey(G, AtOper, base[1].text(), 4, ignore_case, &exact);
if(!oper)
if(!oper) {
ok = ErrMessage(G, "Selector", "Invalid Operator.");
if(ok) {
switch (oper) {
case SCMP_GTHN:
case SCMP_LTHN:
case SCMP_EQAL:
if(sscanf(base[2].text(), "%f", &comp1) != 1)
ok = ErrMessage(G, "Selector", "Invalid Number");
break;
break;
}
switch (oper) {
case SCMP_GTHN:
case SCMP_LTHN:
case SCMP_EQAL:
if(sscanf(base[2].text(), "%f", &comp1) != 1)
ok = ErrMessage(G, "Selector", "Invalid Number");
}
if(ok) {
switch (oper) {
case SCMP_GTHN:
switch (base->code) {
case SELE_BVLx:
for(a = cNDummyAtoms; a < I->Table.size(); a++) {
at1 = &I->Obj[I->Table[a].model]->AtomInfo[I->Table[a].atom];
if(at1->b > comp1) {
base[0].sele[a] = true;
c++;
} else {
base[0].sele[a] = false;
}
}
break;
case SELE_QVLx:
for(a = cNDummyAtoms; a < I->Table.size(); a++) {
at1 = &I->Obj[I->Table[a].model]->AtomInfo[I->Table[a].atom];
if(at1->q > comp1) {
base[0].sele[a] = true;
c++;
} else {
base[0].sele[a] = false;
}
}
break;
case SELE_PCHx:
for(a = cNDummyAtoms; a < I->Table.size(); a++) {
at1 = &I->Obj[I->Table[a].model]->AtomInfo[I->Table[a].atom];
if(at1->partialCharge > comp1) {
base[0].sele[a] = true;
c++;
} else {
base[0].sele[a] = false;
}
}
break;
case SELE_FCHx:
for(a = cNDummyAtoms; a < I->Table.size(); a++) {
at1 = &I->Obj[I->Table[a].model]->AtomInfo[I->Table[a].atom];
if(at1->formalCharge > comp1) {
base[0].sele[a] = true;
c++;
} else {
base[0].sele[a] = false;
}
}
break;
break;
default:
ok = ErrMessage(G, "Selector", "Invalid Operator.");
break;
}
if(ok) {
for(a = cNDummyAtoms; a < I->Table.size(); a++) {
at1 = I->Obj[I->Table[a].model]->AtomInfo + I->Table[a].atom;
float atomValue;
switch (base->code) {
case SELE_BVLx: atomValue = at1->bval; break;
case SELE_PCHx: atomValue = at1->partialCharge; break;
case SELE_FCHx: atomValue = at1->formalCharge; break;
case SELE_QVLx: atomValue = at1->qval; break;
default: {
ErrMessage(G, "Selector", "Invalid Operand.");
return false;
}
break;
case SCMP_LTHN:
switch (base->code) {
case SELE_BVLx:
for(a = cNDummyAtoms; a < I->Table.size(); a++) {
at1 = &I->Obj[I->Table[a].model]->AtomInfo[I->Table[a].atom];
if(at1->b < comp1) {
base[0].sele[a] = true;
c++;
} else {
base[0].sele[a] = false;
}
}
break;
case SELE_QVLx:
for(a = cNDummyAtoms; a < I->Table.size(); a++) {
at1 = &I->Obj[I->Table[a].model]->AtomInfo[I->Table[a].atom];
if(at1->q < comp1) {
base[0].sele[a] = true;
c++;
} else {
base[0].sele[a] = false;
}
}
break;
case SELE_PCHx:
for(a = cNDummyAtoms; a < I->Table.size(); a++) {
at1 = &I->Obj[I->Table[a].model]->AtomInfo[I->Table[a].atom];
if(at1->partialCharge < comp1) {
base[0].sele[a] = true;
c++;
} else {
base[0].sele[a] = false;
}
}
break;
case SELE_FCHx:
for(a = cNDummyAtoms; a < I->Table.size(); a++) {
at1 = &I->Obj[I->Table[a].model]->AtomInfo[I->Table[a].atom];
if(at1->formalCharge < comp1) {
base[0].sele[a] = true;
c++;
} else {
base[0].sele[a] = false;
}
}
break;
}
break;
case SCMP_EQAL:
switch (base->code) {
case SELE_BVLx:
for(a = cNDummyAtoms; a < I->Table.size(); a++) {
at1 = &I->Obj[I->Table[a].model]->AtomInfo[I->Table[a].atom];
if(fabs(at1->b - comp1) < R_SMALL4) {
base[0].sele[a] = true;
c++;
} else {
base[0].sele[a] = false;
}
}
break;
case SELE_QVLx:
for(a = cNDummyAtoms; a < I->Table.size(); a++) {
at1 = &I->Obj[I->Table[a].model]->AtomInfo[I->Table[a].atom];
if(fabs(at1->q - comp1) < R_SMALL4) {
base[0].sele[a] = true;
c++;
} else {
base[0].sele[a] = false;
}
}
break;
case SELE_PCHx:
for(a = cNDummyAtoms; a < I->Table.size(); a++) {
at1 = &I->Obj[I->Table[a].model]->AtomInfo[I->Table[a].atom];
if(fabs(at1->partialCharge - comp1) < R_SMALL4) {
base[0].sele[a] = true;
c++;
} else {
base[0].sele[a] = false;
}
}
break;
case SELE_FCHx:
for(a = cNDummyAtoms; a < I->Table.size(); a++) {
at1 = &I->Obj[I->Table[a].model]->AtomInfo[I->Table[a].atom];
if(fabs(at1->formalCharge - comp1) < R_SMALL4) {
base[0].sele[a] = true;
c++;
} else {
base[0].sele[a] = false;
}
}
break;
}
break;
}
break;
if(fcmp(atomValue, comp1, oper)) {
base[0].sele[a] = true;
c++;
} else {
base[0].sele[a] = false;
}
}
}
}
break;
PRINTFD(G, FB_Selector)
" %s: %d atoms selected.\n", __func__, c ENDFD;
return (ok);

10
testing/tests/api/test_selecting.py Normal file
View File

@@ -0,0 +1,10 @@
from pymol import cmd
def test_float_comparisons():
cmd.reinitialize()
cmd.pseudoatom(pos=[1, 2, 3], b=5)
assert cmd.count_atoms("b > 4 & x = 1") == 1
assert cmd.count_atoms("b < 6 & y < 3") == 1
assert cmd.count_atoms("b = 5 & z > 2") == 1