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lammps/unittest/commands/test_variables.cpp
Axel Kohlmeyer 4a13fe68e0 add tests for new library APIs
2024-01-24 04:47:59 -05:00

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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS Development team: developers@lammps.org
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "lammps.h"
#include "atom.h"
#include "domain.h"
#include "group.h"
#include "info.h"
#include "input.h"
#include "math_const.h"
#include "region.h"
#include "variable.h"
#include "../testing/core.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include <cstring>
#include <vector>
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
namespace LAMMPS_NS {
using MathConst::MY_PI;
using ::testing::ContainsRegex;
using ::testing::ExitedWithCode;
using ::testing::StrEq;
class VariableTest : public LAMMPSTest {
protected:
Group *group;
Domain *domain;
Variable *variable;
void SetUp() override
{
testbinary = "VariableTest";
args = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"};
LAMMPSTest::SetUp();
group = lmp->group;
domain = lmp->domain;
variable = lmp->input->variable;
}
void TearDown() override
{
LAMMPSTest::TearDown();
platform::unlink("test_variable.file");
platform::unlink("test_variable.atomfile");
}
void atomic_system()
{
BEGIN_HIDE_OUTPUT();
command("units real");
command("lattice sc 1.0 origin 0.125 0.125 0.125");
command("region box block -2 2 -2 2 -2 2");
command("create_box 8 box");
command("create_atoms 1 box");
command("mass * 1.0");
command("region left block -2.0 -1.0 INF INF INF INF");
command("region right block 0.5 2.0 INF INF INF INF");
command("region top block INF INF -2.0 -1.0 INF INF");
command("set region left type 2");
command("set region right type 3");
END_HIDE_OUTPUT();
}
void molecular_system()
{
BEGIN_HIDE_OUTPUT();
command("fix props all property/atom mol rmass q");
END_HIDE_OUTPUT();
atomic_system();
BEGIN_HIDE_OUTPUT();
command("variable molid atom floor(id/4)+1");
command("variable charge atom 2.0*sin(PI/32*id)");
command("set atom * mol v_molid");
command("set atom * charge v_charge");
command("set type 1 mass 0.5");
command("set type 2*4 mass 2.0");
END_HIDE_OUTPUT();
}
void file_vars()
{
FILE *fp = fopen("test_variable.file", "w");
fputs("# test file for file style variable\n\n\none\n two \n\n"
"three # with comment\nfour ! with non-comment\n"
"# comments only\n five\n#END\n",
fp);
fclose(fp);
fp = fopen("test_variable.atomfile", "w");
fputs("# test file for atomfile style variable\n\n"
"4 # four lines\n4 0.5 #with comment\n"
"2 -0.5 \n3 1.5\n1 -1.5\n\n"
"2\n10 1.0 # test\n13 1.0\n\n######\n"
"4\n1 4.0 # test\n2 3.0\n3 2.0\n4 1.0\n#END\n",
fp);
fclose(fp);
}
};
TEST_F(VariableTest, CreateDelete)
{
file_vars();
ASSERT_EQ(variable->nvar, 1);
BEGIN_HIDE_OUTPUT();
command("shell putenv TEST_VARIABLE=simpletest2");
command("shell putenv TEST_VARIABLE2=simpletest OTHER_VARIABLE=2");
command("variable one index 1 2 3 4");
command("variable two equal 1");
command("variable two equal 2");
command("variable three string four");
command("variable three string three");
command("variable four1 loop 4");
command("variable four2 loop 2 4");
command("variable five1 loop 100 pad");
command("variable five2 loop 10 200 pad");
command("variable six world one");
command("variable seven format two \"%5.2f\"");
command("variable eight getenv TEST_VARIABLE2");
command("variable eight getenv XXX");
command("variable nine file test_variable.file");
command("variable ten internal 1.0");
command("variable ten internal 10.0");
command("variable ten1 universe 1 2 3 4");
command("variable ten2 uloop 4");
command("variable ten3 uloop 4 pad");
command("variable ten4 vector [0,1,2,3,5,7,11]");
command("variable ten5 vector [0.5,1.25]");
command("variable dummy index 0");
command("variable file equal is_file(MYFILE)");
command("variable iswin equal is_os(^Windows)");
command("variable islin equal is_os(^Linux)");
END_HIDE_OUTPUT();
ASSERT_EQ(variable->nvar, 22);
BEGIN_HIDE_OUTPUT();
command("variable dummy delete");
END_HIDE_OUTPUT();
ASSERT_EQ(variable->nvar, 21);
ASSERT_THAT(variable->retrieve("three"), StrEq("three"));
variable->set_string("three", "four");
ASSERT_THAT(variable->retrieve("three"), StrEq("four"));
ASSERT_THAT(variable->retrieve("four2"), StrEq("2"));
ASSERT_THAT(variable->retrieve("five1"), StrEq("001"));
ASSERT_THAT(variable->retrieve("seven"), StrEq(" 2.00"));
ASSERT_THAT(variable->retrieve("ten"), StrEq("1"));
ASSERT_THAT(variable->retrieve("eight"), StrEq(""));
variable->internal_set(variable->find("ten"), 2.5);
ASSERT_THAT(variable->retrieve("ten"), StrEq("2.5"));
EXPECT_THAT(variable->retrieve("ten4"), StrEq("[0,1,2,3,5,7,11]"));
EXPECT_THAT(variable->retrieve("ten5"), StrEq("[0.5,1.25]"));
ASSERT_THAT(variable->retrieve("file"), StrEq("0"));
FILE *fp = fopen("MYFILE", "w");
fputs(" ", fp);
fclose(fp);
ASSERT_THAT(variable->retrieve("file"), StrEq("1"));
platform::unlink("MYFILE");
ASSERT_THAT(variable->retrieve("file"), StrEq("0"));
#if defined(_WIN32)
ASSERT_THAT(variable->retrieve("iswin"), StrEq("1"));
ASSERT_THAT(variable->retrieve("islin"), StrEq("0"));
#elif defined(__linux__)
ASSERT_THAT(variable->retrieve("iswin"), StrEq("0"));
ASSERT_THAT(variable->retrieve("islin"), StrEq("1"));
#else
ASSERT_THAT(variable->retrieve("iswin"), StrEq("0"));
ASSERT_THAT(variable->retrieve("islin"), StrEq("0"));
#endif
BEGIN_HIDE_OUTPUT();
command("variable seven delete");
command("variable seven getenv TEST_VARIABLE");
command("variable eight getenv OTHER_VARIABLE");
END_HIDE_OUTPUT();
ASSERT_THAT(variable->retrieve("seven"), StrEq("simpletest2"));
ASSERT_THAT(variable->retrieve("eight"), StrEq("2"));
ASSERT_EQ(variable->equalstyle(variable->find("one")), 0);
ASSERT_EQ(variable->equalstyle(variable->find("two")), 1);
ASSERT_EQ(variable->equalstyle(variable->find("ten")), 1);
ASSERT_EQ(variable->internalstyle(variable->find("two")), 0);
ASSERT_EQ(variable->internalstyle(variable->find("ten")), 1);
TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable"););
TEST_FAILURE(".*ERROR: Illegal variable index command.*", command("variable dummy index"););
TEST_FAILURE(".*ERROR: Illegal variable delete command: expected 2 arguments but found 3.*",
command("variable dummy delete xxx"););
TEST_FAILURE(".*ERROR: Invalid variable loop argument: -1.*",
command("variable dummy loop -1"););
TEST_FAILURE(".*ERROR: Illegal variable loop command.*", command("variable dummy loop 10 1"););
TEST_FAILURE(".*ERROR: Unknown variable keyword: xxx.*", command("variable dummy xxxx"););
TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
command("variable two string xxx"););
TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
command("variable two getenv xxx"););
TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
command("variable one equal 2"););
TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
command("variable one internal 2"););
TEST_FAILURE(".*ERROR: Cannot use atomfile-style variable unless an atom map exists.*",
command("variable eleven atomfile test_variable.atomfile"););
TEST_FAILURE(".*ERROR on proc 0: Cannot open file variable file test_variable.xxx.*",
command("variable nine1 file test_variable.xxx"););
TEST_FAILURE(".*ERROR: World variable count doesn't match # of partitions.*",
command("variable ten10 world xxx xxx"););
TEST_FAILURE(".*ERROR: All universe/uloop variables must have same # of values.*",
command("variable ten6 uloop 2"););
TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*",
command("variable ten11 format two \"%08x\""););
TEST_FAILURE(".*ERROR: Variable name 'ten@12' must have only letters, numbers, or undersc.*",
command("variable ten@12 index one two three"););
TEST_FAILURE(".*ERROR: Variable evaluation before simulation box is defined.*",
variable->compute_equal("c_thermo_press"););
TEST_FAILURE(".*ERROR: Invalid variable reference v_unknown in variable formula.*",
variable->compute_equal("v_unknown"););
}
TEST_F(VariableTest, AtomicSystem)
{
HIDE_OUTPUT([&] {
command("atom_modify map array");
});
atomic_system();
file_vars();
BEGIN_HIDE_OUTPUT();
command("variable one index 1 2 3 4");
command("variable id atom type");
command("variable id atom id");
command("variable ten atomfile test_variable.atomfile");
command("compute press all pressure NULL pair");
command("compute rg all gyration");
command("compute vacf all vacf");
command("fix press all ave/time 1 1 1 c_press mode vector");
command("fix rg all ave/time 1 1 1 c_rg mode vector");
command("fix vacf all ave/time 1 1 1 c_vacf mode vector");
command("variable press vector f_press");
command("variable rg vector f_rg");
command("variable vacf vector f_vacf");
command("variable press vector f_press+0.0");
command("variable self vector v_self+f_press");
command("variable circle vector f_press+v_circle");
command("variable sum vector v_press+v_rg");
command("variable sum2 vector v_vacf+v_rg");
command("variable pmax equal max(v_press)");
command("variable psum equal sum(v_press)");
command("variable rgmax equal max(v_rg)");
command("variable rgsum equal sum(v_rg)");
command("variable loop equal v_loop+1");
command("run 0 post no");
END_HIDE_OUTPUT();
ASSERT_EQ(variable->atomstyle(variable->find("one")), 0);
ASSERT_EQ(variable->atomstyle(variable->find("id")), 1);
ASSERT_EQ(variable->atomstyle(variable->find("ten")), 1);
ASSERT_EQ(variable->vectorstyle(variable->find("one")), 0);
ASSERT_EQ(variable->vectorstyle(variable->find("press")), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_pmax"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_psum"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_rgmax"), 1.25);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_rgsum"), 3.75);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_sum[1]"), 1.25);
// check handling of immediate variables
ASSERT_DOUBLE_EQ(variable->compute_equal("f_press[1]"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("c_press"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("c_press[2]"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("1.5+3.25"), 4.75);
ASSERT_DOUBLE_EQ(variable->compute_equal("-2.5*1.5"), -3.75);
TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
command("variable one atom x"););
TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
command("variable id vector f_press"););
TEST_FAILURE(".*ERROR on proc 0: Cannot open file variable file test_variable.xxx.*",
command("variable ten1 atomfile test_variable.xxx"););
TEST_FAILURE(".*ERROR: Variable loop: has a circular dependency.*",
variable->compute_equal("v_loop"););
TEST_FAILURE(".*Variable self: Vector-style variable in equal-style variable formula.*",
variable->compute_equal("v_self"););
TEST_FAILURE(".*ERROR: Variable sum2: Inconsistent lengths in vector-style variable.*",
variable->compute_equal("max(v_sum2)"););
TEST_FAILURE("ERROR: Mismatched fix in variable formula.*",
variable->compute_equal("f_press"););
}
TEST_F(VariableTest, Expressions)
{
atomic_system();
BEGIN_HIDE_OUTPUT();
command("variable one index 1");
command("variable two equal 2");
command("variable three equal v_one+v_two");
command("variable four equal PI");
command("variable five equal version");
command("variable six equal XXX");
command("variable seven equal -v_one");
command("variable eight equal v_three-0.5");
command("variable nine equal v_two*(v_one+v_three)");
command("variable ten equal (1.0/v_two)^2");
command("variable eleven equal v_three%2");
command("variable twelve equal 1==2");
command("variable ten3 equal 1!=v_two");
command("variable ten4 equal 1<2");
command("variable ten5 equal 2>1");
command("variable ten6 equal (1<=v_one)&&(v_ten>=0.2)");
command("variable ten7 equal !(1<v_two)");
command("variable ten8 equal 1|^0");
command("variable ten9 equal v_one-v_ten9");
command("variable ten10 internal 100.0");
command("variable ten11 equal (1!=1)+(2<1)+(2<=1)+(1>2)+(1>=2)+(1&&0)+(0||0)+(1|^1)+10^0");
command("variable ten12 equal yes+no+on+off+true+false");
command("variable err1 equal v_one/v_ten7");
command("variable err2 equal v_one%v_ten7");
command("variable err3 equal v_ten7^-v_one");
command("variable vec1 vector \"[-2, 0, 1,2 ,3, 5 , 7\n]\"");
command("variable vec2 vector v_vec1*0.5");
command("variable vec3 equal v_vec2[3]");
variable->set("dummy index 1 2");
END_HIDE_OUTPUT();
int ivar = variable->find("one");
ASSERT_FALSE(variable->equalstyle(ivar));
ivar = variable->find("two");
ASSERT_TRUE(variable->equalstyle(ivar));
ASSERT_DOUBLE_EQ(variable->compute_equal(ivar), 2.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_three"), 3.0);
ASSERT_NEAR(variable->compute_equal("v_four"), MY_PI, 1.0e-14);
ASSERT_GE(variable->compute_equal("v_five"), 20210310);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_seven"), -1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_eight"), 2.5);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_nine"), 8);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten"), 0.25);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_eleven"), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_twelve"), 0);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten3"), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten4"), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten5"), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten6"), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten7"), 0);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten8"), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten10"), 100);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten11"), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten12"), 3);
EXPECT_THAT(variable->retrieve("vec1"), StrEq("[-2,0,1,2,3,5,7]"));
EXPECT_THAT(variable->retrieve("vec2"), StrEq("[-1,0,0.5,1,1.5,2.5,3.5]"));
ASSERT_DOUBLE_EQ(variable->compute_equal("v_vec3"), 0.5);
TEST_FAILURE(".*ERROR: Variable six: Invalid thermo keyword 'XXX' in variable formula.*",
command("print \"${six}\""););
TEST_FAILURE(".*ERROR: Variable ten9: has a circular dependency.*",
command("print \"${ten9}\""););
TEST_FAILURE(".*ERROR on proc 0: Variable err1: Divide by 0 in variable formula.*",
command("print \"${err1}\""););
TEST_FAILURE(".*ERROR on proc 0: Variable err2: Modulo 0 in variable formula.*",
command("print \"${err2}\""););
TEST_FAILURE(".*ERROR on proc 0: Variable err3: Invalid power expression in variable formula.*",
command("print \"${err3}\""););
}
TEST_F(VariableTest, Functions)
{
atomic_system();
file_vars();
BEGIN_HIDE_OUTPUT();
command("variable seed index 643532");
command("variable one index 1");
command("variable two equal random(1,2,v_seed)");
command("variable three equal atan2(v_one,1)");
command("variable four equal atan2()");
command("variable five equal sqrt(v_one+v_one)");
command("variable six equal exp(ln(0.1))");
command("variable seven equal abs(log(1.0/100.0))");
command("variable eight equal 0.5*PI");
command("variable nine equal round(sin(v_eight)+cos(v_eight))");
command("variable ten equal floor(1.85)+ceil(1.85)");
command("variable ten1 equal tan(v_eight/2.0)");
command("variable ten2 equal asin(-1.0)+acos(0.0)");
command("variable ten3 equal floor(100*random(0.2,0.8,v_seed)+1)");
command("variable ten4 equal extract_setting(world_size)");
command("variable ten5 equal ternary(v_one,1.1,-2.2)");
command("variable ten6 equal ternary(${one}==2.0,v_nine,v_ten)");
END_HIDE_OUTPUT();
ASSERT_GT(variable->compute_equal(variable->find("two")), 0.99);
ASSERT_LT(variable->compute_equal(variable->find("two")), 2.01);
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("three")), 0.25 * MY_PI);
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("five")), sqrt(2.0));
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("six")), 0.1);
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("seven")), 2);
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("nine")), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("ten")), 3);
ASSERT_FLOAT_EQ(variable->compute_equal(variable->find("ten1")), 1);
ASSERT_GT(variable->compute_equal(variable->find("ten3")), 19);
ASSERT_LT(variable->compute_equal(variable->find("ten3")), 81);
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("ten4")), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("ten5")), 1.1);
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("ten6")), 3);
TEST_FAILURE(".*ERROR: Variable four: Invalid syntax in variable formula.*",
command("print \"${four}\""););
TEST_FAILURE(".*ERROR on proc 0: Invalid immediate variable.*",
command("print \"$(extract_setting()\""););
TEST_FAILURE(".*ERROR on proc 0: Invalid immediate variable.*",
command("print \"$(extract_setting()\""););
TEST_FAILURE(".*ERROR: Invalid extract_setting.. function in variable formula.*",
command("print \"$(extract_setting(one,two))\""););
TEST_FAILURE(
".*ERROR: Unknown setting nprocs for extract_setting.. function in variable formula.*",
command("print \"$(extract_setting(nprocs))\""););
}
TEST_F(VariableTest, IfCommand)
{
BEGIN_HIDE_OUTPUT();
command("variable one index 1");
command("variable two string xx");
command("variable three equal 1");
END_HIDE_OUTPUT();
BEGIN_CAPTURE_OUTPUT();
command("if 1>0 then 'print \"bingo!\"'");
auto text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if 1>2 then 'print \"bingo!\"' else 'print \"nope?\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, ContainsRegex(".*nope\?.*"));
BEGIN_CAPTURE_OUTPUT();
command("if 0<1 then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if 2<1 then 'print \"bingo!\"' else 'print \"nope?\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, ContainsRegex(".*nope\?.*"));
BEGIN_CAPTURE_OUTPUT();
command("if (1<=0) then 'print \"bingo!\"' else 'print \"nope?\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, ContainsRegex(".*nope\?.*"));
BEGIN_CAPTURE_OUTPUT();
command("if (0<=0) then 'print \"bingo!\"' else 'print \"nope?\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if (0>=1) then 'print \"bingo!\"' else 'print \"nope?\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, ContainsRegex(".*nope\?.*"));
BEGIN_CAPTURE_OUTPUT();
command("if (1>=1) then 'print \"bingo!\"' else 'print \"nope?\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if (-1.0e-1<0.0E+0)|^(1<0) then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if (${one}==1.0)&&(2>=1) then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if !((${one}!=1.0)||(2|^1)) then 'print \"missed\"' else 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if (1>=2)&&(0&&1) then 'print \"missed\"' else 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if !1 then 'print \"missed\"' else 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if !(a==b) then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if x==x|^1==0 then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if x!=x|^a!=b then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if (${three}) then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, ContainsRegex(".*bingo!.*"));
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if () then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if \"1 1\" then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if 1a then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if 1=<2 then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: If command boolean is comparing string to number.*",
command("if 1!=a then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: If command boolean can only operate on numbers.*",
command("if a<b then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: If command boolean can only operate on numbers.*",
command("if a>b then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: If command boolean can only operate on numbers.*",
command("if a<=b then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: If command boolean can only operate on numbers.*",
command("if a<=b then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if 1&<2 then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if 1|<2 then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if (1)( then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if (1)1 then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: If command boolean is comparing string to number.*",
command("if (v_one==1.0)&&(2>=1) then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: If command boolean cannot be single string.*",
command("if (something) then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: If command boolean cannot be single string.*",
command("if (v_one) then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: If command boolean cannot be single string.*",
command("if (${two}) then 'print \"bingo!\"'"););
}
TEST_F(VariableTest, NextCommand)
{
file_vars();
BEGIN_HIDE_OUTPUT();
command("variable one index 1 2");
command("variable two equal 2");
command("variable three file test_variable.file");
command("variable four loop 2 4");
command("variable five index 1 2");
END_HIDE_OUTPUT();
ASSERT_DOUBLE_EQ(variable->compute_equal("v_one"), 1);
ASSERT_THAT(variable->retrieve("three"), StrEq("one"));
BEGIN_HIDE_OUTPUT();
command("next one");
command("next three");
END_HIDE_OUTPUT();
ASSERT_DOUBLE_EQ(variable->compute_equal("v_one"), 2);
ASSERT_THAT(variable->retrieve("three"), StrEq("two"));
ASSERT_GE(variable->find("one"), 0);
BEGIN_HIDE_OUTPUT();
command("next one");
command("next three");
END_HIDE_OUTPUT();
// index style variable is deleted if no more next element
ASSERT_EQ(variable->find("one"), -1);
ASSERT_GE(variable->find("three"), 0);
BEGIN_HIDE_OUTPUT();
command("next three");
command("next three");
command("next three");
END_HIDE_OUTPUT();
// file style variable is deleted if no more next element
ASSERT_EQ(variable->find("three"), -1);
TEST_FAILURE(".*ERROR: Illegal next command.*", command("next"););
TEST_FAILURE(".*ERROR: Invalid variable 'xxx' in next command.*", command("next xxx"););
TEST_FAILURE(".*ERROR: Invalid variable style with next command.*", command("next two"););
TEST_FAILURE(".*ERROR: All variables in next command must have same style.*",
command("next five four"););
}
TEST_F(VariableTest, LabelMapAtomic)
{
BEGIN_HIDE_OUTPUT();
command("region box block 0 2 0 2 0 2");
command("create_box 4 box");
command("labelmap atom 2 N1");
command("labelmap atom 3 O1 4 H1");
command("variable t1 equal label2type(atom,C1)");
command("variable t2 equal label2type(atom,N1)");
command("variable t3 equal label2type(atom,O1)");
command("variable t4 equal label2type(atom,H1)");
END_HIDE_OUTPUT();
ASSERT_THAT(variable->retrieve("t2"), StrEq("2"));
ASSERT_THAT(variable->retrieve("t3"), StrEq("3"));
ASSERT_THAT(variable->retrieve("t4"), StrEq("4"));
ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,N1)"), 2.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,O1)"), 3.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,H1)"), 4.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(atom,N1)"), 1.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(atom,N2)"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(atom,O)"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(atom,H1)"), 1.0);
TEST_FAILURE(".*ERROR: Variable t1: Invalid atom type label C1 in label2type.. in variable.*",
command("print \"${t1}\""););
TEST_FAILURE(".*ERROR: Invalid kind xxx in label2type.. in variable.*",
variable->compute_equal("label2type(xxx,H1)"););
TEST_FAILURE(".*ERROR: Invalid kind xxx in is_typelabel.. in variable.*",
variable->compute_equal("is_typelabel(xxx,H1)"););
}
TEST_F(VariableTest, LabelMapMolecular)
{
if (!info->has_style("atom", "full")) GTEST_SKIP();
BEGIN_HIDE_OUTPUT();
command("atom_style full");
command("region box block 0 2 0 2 0 2");
command("create_box 2 box bond/types 3 angle/types 2 dihedral/types 1 improper/types 1");
command("labelmap atom 1 C1");
command("labelmap atom 2 \"N2'\"");
command("labelmap bond 1 C1-N2 2 [C1][C1] 3 N2=N2");
command("labelmap angle 1 C1-N2-C1 2 \"\"\" N2'-C1\"-N2' \"\"\"");
command("labelmap dihedral 1 'C1-N2-C1-N2'");
command("labelmap improper 1 \"C1-N2-C1-N2\"");
command("variable t1 equal label2type(atom,C1)");
command("variable t2 equal \"label2type(atom,N2')\"");
command("variable b1 equal label2type(bond,C1-N2)");
command("variable b2 equal label2type(bond,[C1][C1])");
command("variable a1 equal label2type(angle,C1-N2-C1)");
command("variable a2 equal \"\"\"label2type(angle,N2'-C1\"-N2')\"\"\"");
command("variable d1 equal label2type(dihedral,C1-N2-C1-N2)");
command("variable i1 equal label2type(improper,C1-N2-C1-N2)");
command("variable l1 equal is_typelabel(atom,C2)+is_typelabel(bond,C2-N1)"
"+is_typelabel(bond,[X1][Y1])+is_typelabel(angle,C1-C2-N1)"
"+is_typelabel(dihedral,N2-C1-C1-N2)+is_typelabel(improper,N2-C1-C1-N2)");
command("variable l2 equal is_typelabel(atom,C1)+is_typelabel(bond,C1-N2)"
"+is_typelabel(bond,[C1][C1])+is_typelabel(angle,C1-N2-C1)"
"+is_typelabel(dihedral,C1-N2-C1-N2)+is_typelabel(improper,C1-N2-C1-N2)");
END_HIDE_OUTPUT();
ASSERT_THAT(variable->retrieve("t1"), StrEq("1"));
ASSERT_THAT(variable->retrieve("t2"), StrEq("2"));
ASSERT_THAT(variable->retrieve("b1"), StrEq("1"));
ASSERT_THAT(variable->retrieve("b2"), StrEq("2"));
ASSERT_THAT(variable->retrieve("a1"), StrEq("1"));
ASSERT_THAT(variable->retrieve("a2"), StrEq("2"));
ASSERT_THAT(variable->retrieve("d1"), StrEq("1"));
ASSERT_THAT(variable->retrieve("i1"), StrEq("1"));
ASSERT_THAT(variable->retrieve("l1"), StrEq("0"));
ASSERT_THAT(variable->retrieve("l2"), StrEq("6"));
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(atom,N2')"), 1.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(atom,\"N2'\")"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(bond,C1-N2)"), 1.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(bond,C2-N1)"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(bond,[C1][C1])"), 1.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(bond,[X1][Y1])"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(angle,C1-C2-N1)"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(angle,C1-N2-C1)"), 1.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(dihedral,C1-N2-C1-N2)"), 1.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(dihedral,N2-C1-C1-N2)"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(improper,C1-N2-C1-N2)"), 1.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(improper,N2-C1-C1-N2)"), 0.0);
TEST_FAILURE(".*ERROR: Invalid bond type label H1 in label2type.. in variable.*",
variable->compute_equal("label2type(bond,H1)"););
TEST_FAILURE(".*ERROR: Invalid angle type label H1 in label2type.. in variable.*",
variable->compute_equal("label2type(angle,H1)"););
TEST_FAILURE(".*ERROR: Invalid dihedral type label H1 in label2type.. in variable.*",
variable->compute_equal("label2type(dihedral,H1)"););
TEST_FAILURE(".*ERROR: Invalid improper type label H1 in label2type.. in variable.*",
variable->compute_equal("label2type(improper,H1)"););
}
TEST_F(VariableTest, Format)
{
BEGIN_HIDE_OUTPUT();
command("variable idx index -0.625");
command("variable one equal -0.625");
command("variable two equal 1.0e-20");
command("variable three equal 1.0e10");
command("variable f1one format one \"%8.4f\"");
command("variable f1two format two %8.4f");
command("variable f2one format one %.2F");
command("variable f2two format two \"% .25F\"");
command("variable f3one format one \"%5f\"");
command("variable f3two format two %f");
command("variable e1one format one \"%14.4e\"");
command("variable e1two format two %-14.4e");
command("variable e2one format one %.2E");
command("variable e2two format two \"% .15E\"");
command("variable e3one format one \"%5e\"");
command("variable e3two format two %e");
command("variable g1one format one %14.4g");
command("variable g1two format two \"%-14.4g\"");
command("variable g2one format one %.2G");
command("variable g2two format two \"% .15G\"");
command("variable g3one format one \"%5g\"");
command("variable g3two format two \"%g\"");
END_HIDE_OUTPUT();
EXPECT_THAT(variable->retrieve("one"), StrEq("-0.625"));
EXPECT_THAT(variable->retrieve("two"), StrEq("1e-20"));
EXPECT_THAT(variable->retrieve("f1one"), StrEq(" -0.6250"));
EXPECT_THAT(variable->retrieve("f1two"), StrEq(" 0.0000"));
EXPECT_THAT(variable->retrieve("f2one"), StrEq("-0.62"));
EXPECT_THAT(variable->retrieve("f2two"), StrEq(" 0.0000000000000000000100000"));
EXPECT_THAT(variable->retrieve("f3one"), StrEq("-0.625000"));
EXPECT_THAT(variable->retrieve("f3two"), StrEq("0.000000"));
EXPECT_THAT(variable->retrieve("e1one"), StrEq(" -6.2500e-01"));
EXPECT_THAT(variable->retrieve("e1two"), StrEq("1.0000e-20 "));
EXPECT_THAT(variable->retrieve("e2one"), StrEq("-6.25E-01"));
EXPECT_THAT(variable->retrieve("e2two"), StrEq(" 9.999999999999999E-21"));
EXPECT_THAT(variable->retrieve("e3one"), StrEq("-6.250000e-01"));
EXPECT_THAT(variable->retrieve("e3two"), StrEq("1.000000e-20"));
EXPECT_THAT(variable->retrieve("g1one"), StrEq(" -0.625"));
EXPECT_THAT(variable->retrieve("g1two"), StrEq("1e-20 "));
EXPECT_THAT(variable->retrieve("g2one"), StrEq("-0.62"));
EXPECT_THAT(variable->retrieve("g2two"), StrEq(" 1E-20"));
EXPECT_THAT(variable->retrieve("g3one"), StrEq("-0.625"));
EXPECT_THAT(variable->retrieve("g3two"), StrEq("1e-20"));
BEGIN_HIDE_OUTPUT();
command("variable f1one format one \"%-8.4f\"");
command("variable two delete");
command("variable two index 12.5");
command("variable f1three format three %g");
command("variable three delete");
END_HIDE_OUTPUT();
EXPECT_THAT(variable->retrieve("f1one"), StrEq("-0.6250 "));
TEST_FAILURE(".*ERROR: Variable f1idx: format variable idx has incompatible style.*",
command("variable f1idx format idx %8.4f"););
TEST_FAILURE(".*ERROR: Variable f1two: format variable two has incompatible style.*",
variable->retrieve("f1two"););
TEST_FAILURE(".*ERROR: Variable f1idx: format variable yyy does not exist.*",
command("variable f1idx format yyy %8.4f"););
TEST_FAILURE(".*ERROR: Variable f1three: format variable three does not exist.*",
variable->retrieve("f1three"););
TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
command("variable f2one equal 0.5"););
TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable xxx format \"xxx\""););
TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*",
command("variable xxx format one \"xxx\""););
TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*",
command("variable xxx format one \"%d\""););
TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*",
command("variable xxx format one \"%g%g\""););
TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*",
command("variable xxx format one \"%g%5\""););
TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*",
command("variable xxx format one \"%g%%\""););
// TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*",
// command("print \"${f1idx}\""););
}
TEST_F(VariableTest, Set)
{
BEGIN_HIDE_OUTPUT();
command("variable three string three");
command("variable ten internal 10.0");
END_HIDE_OUTPUT();
ASSERT_EQ(variable->nvar, 3);
ASSERT_THAT(variable->retrieve("three"), StrEq("three"));
ASSERT_THAT(variable->retrieve("ten"), StrEq("10"));
ASSERT_EQ(variable->internalstyle(variable->find("three")), 0);
ASSERT_EQ(variable->internalstyle(variable->find("ten")), 1);
variable->set_string("three", "new");
ASSERT_THAT(variable->retrieve("three"), StrEq("new"));
variable->internal_set(variable->find("ten"), -2.5);
ASSERT_THAT(variable->retrieve("ten"), StrEq("-2.5"));
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)
{
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
// handle arguments passed via environment variable
if (const char *var = getenv("TEST_ARGS")) {
std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
for (auto arg : env) {
if (arg == "-v") {
verbose = true;
}
}
}
if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
int rv = RUN_ALL_TESTS();
MPI_Finalize();
return rv;
}
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