avoid ambiguous precedence through using parentheses. update unit test reference
This commit is contained in:
Axel Kohlmeyer
@ -17,17 +17,17 @@
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#include "angle_cosine_periodic.h"
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#include <cmath>
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#include "atom.h"
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#include "neighbor.h"
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#include "domain.h"
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#include "comm.h"
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#include "domain.h"
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#include "error.h"
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#include "force.h"
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#include "math_const.h"
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#include "math_special.h"
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#include "memory.h"
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#include "error.h"
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#include "neighbor.h"
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#include <cmath>
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using namespace LAMMPS_NS;
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using namespace MathConst;
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@ -224,7 +224,7 @@ void AngleCosinePeriodic::coeff(int narg, char **arg)
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double AngleCosinePeriodic::equilibrium_angle(int i)
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{
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return MY_PI*(1.0 - (b[i]>0)?0.0:1.0/static_cast<double>(multiplicity[i]));
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return MY_PI*(1.0 - ((b[i]>0) ? 0.0 : (1.0/static_cast<double>(multiplicity[i]))));
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}
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/* ----------------------------------------------------------------------
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@ -1,6 +1,6 @@
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---
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lammps_version: 10 Mar 2021
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date_generated: Tue Apr 6 18:38:56 2021
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lammps_version: 8 Apr 2021
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date_generated: Thu Apr 8 09:28:11 2021
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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@ -11,32 +11,32 @@ input_file: in.fourmol
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angle_style: cosine/periodic
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angle_coeff: ! |
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1 75.0 1 2
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2 45.0 1 2
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2 45.0 -1 2
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3 50.0 -1 3
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4 100.0 -1 4
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equilibrium: 4 1.5707963267948966 1.5707963267948966 0 0
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equilibrium: 4 3.141592653589793 1.5707963267948966 2.0943951023931957 2.356194490192345
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extract: ! ""
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natoms: 29
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init_energy: 946.676664091363
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init_stress: ! |2-
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3.8581448829084906e+00 -6.3926599144452858e+01 6.0068454261544439e+01 1.4347370855129017e+02 1.0109551149053127e+02 4.9470344115369670e+01
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init_energy: 605.3643061001458
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init_stress: ! |-
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-1.7082420754402889e+01 -7.3281097507808681e+00 2.4410530505183818e+01 8.5827033671406951e+01 1.4260977966148616e+02 4.1579557432232576e+01
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init_forces: ! |2
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1 7.9609486050127529e+00 -3.9274211736421961e+01 -3.8917410871887981e+01
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2 4.6997439470662350e+00 3.8052682089524090e+01 3.0599010994189470e+01
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3 -4.4330179925982058e+01 -1.6514501437366098e+00 1.9894582317318523e+01
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4 1.1465928779203908e+01 -7.1462736556935234e+00 -1.8983545733370338e+01
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5 2.7634466780141157e+01 1.5504150132065057e+01 1.0078115065618357e+01
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6 2.2512674572611367e+01 -5.4260358088923418e+01 -6.0646506351853276e+01
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3 -7.1532072701475698e+01 9.6873528247272844e+01 7.3410935137796983e+01
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4 3.1784763224659116e+01 -4.4133218046130608e+01 -6.2234613362865147e+01
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5 5.8817481848549889e+01 -2.5112568523390145e+01 3.9611729278121981e+00
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6 -8.7258065964885336e+00 -4.2663580774228997e+01 -1.6819642012415606e+01
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7 -1.5578858996464229e+01 1.3895348629116569e+01 -3.3939856789628062e+00
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8 -2.6028225001107934e+00 4.7418887884887312e+01 1.2659217319984802e+02
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9 9.4419020144376677e+00 -1.3812152922900303e+01 1.2280697239365450e+00
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10 3.7181742871134183e+01 -2.6592777970320334e+01 -1.0034832175946605e+02
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11 1.1888648487599809e+01 -1.7288532453781471e+00 -1.8714004234488471e+00
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12 1.3452345752647041e+01 3.9195153629390539e+01 -3.9429673136141247e+01
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13 -4.6656310032990458e+00 -1.2502935413462930e+01 1.4918864440944628e+01
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14 -2.1383527724886850e+01 -9.3422692044635554e+00 7.5125645645164223e+00
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15 -8.0644375221897171e+00 -2.6783296801963008e+00 6.9267625241565547e+00
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16 -7.0395776185793807e+01 4.3227686209287491e+01 3.0567216126495769e+01
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8 -1.6678237064738614e+01 -2.6557373913973738e+01 8.7708427797183326e+00
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9 -9.4419020144376677e+00 1.3812152922900303e+01 -1.2280697239365450e+00
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10 1.0844630504236606e+02 1.9274264686364820e+01 1.2594098114786526e+01
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11 -1.1888648487599809e+01 1.7288532453781471e+00 1.8714004234488471e+00
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12 9.7432958614920665e+01 1.1284647087939499e+02 -1.3445218835244805e+02
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13 -2.2887258478933525e+01 -5.9815335453575649e+01 4.1237962971772127e+01
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14 -4.6498844054867675e+01 -3.0251289808967520e+01 1.5556535565006259e+01
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15 -5.3477741242848616e+01 -1.7885978453267143e+01 4.6284681424489207e+01
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16 -7.3215663693592745e+01 1.7514552522777997e+01 7.4857846653898914e+00
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17 2.0782832048872386e+01 -2.8304296512773977e+01 1.5273484998106287e+01
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18 1.6481336531704756e+00 1.7222946144801426e+01 -6.9896289164966490e+01
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19 -2.0180190840279820e+01 -2.5140421523544326e+01 2.9933594625645306e+01
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@ -50,27 +50,27 @@ init_forces: ! |2
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27 -8.7971258084923178e+00 7.2217511410368814e+01 -2.4599681382405976e+01
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28 -1.9235439225569891e+01 -4.3179911322776611e+01 1.0030656861974458e+00
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29 2.8032565034062209e+01 -2.9037600087592210e+01 2.3596615696208531e+01
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run_energy: 945.667120914027
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run_stress: ! |2-
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4.9007195370705645e+00 -6.4584848054201885e+01 5.9684128517131313e+01 1.4440631784196160e+02 1.0147779649040916e+02 5.0605123164347972e+01
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run_energy: 603.8182365368202
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run_stress: ! |-
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-1.6098625319219664e+01 -7.7961962067566510e+00 2.3894821525976329e+01 8.7036156470651477e+01 1.4262918929621054e+02 4.2523803236880880e+01
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run_forces: ! |2
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1 8.0595707378962782e+00 -3.9275884216073550e+01 -3.8921834622274609e+01
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2 4.6450877231394490e+00 3.7989319504376653e+01 3.0709930231636147e+01
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3 -4.4174062041610540e+01 -1.3116774304574319e+00 1.9852389406583850e+01
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4 1.1432955350908090e+01 -7.3978491536336328e+00 -1.8963452260213845e+01
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5 2.7565769765719310e+01 1.5533965769082254e+01 1.0064393083030197e+01
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6 2.2437947870916961e+01 -5.4321180615060769e+01 -6.0748488446866872e+01
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7 -1.5585343433722571e+01 1.3904433399215314e+01 -3.4020204287915634e+00
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8 -2.7173598979194153e+00 4.7428178462168347e+01 1.2654691883960646e+02
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9 9.4915406599908749e+00 -1.3885257714808199e+01 1.2160209239091246e+00
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10 3.7036130179485966e+01 -2.6384482125884212e+01 -1.0013051660330657e+02
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11 1.1913327728618880e+01 -1.7105485662994653e+00 -1.8898750666441195e+00
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12 1.3449580650332301e+01 3.9344535800585398e+01 -3.9552691785632291e+01
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13 -4.6002052262583266e+00 -1.2370495939576998e+01 1.4765847794019894e+01
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14 -2.1313398317698834e+01 -9.6666833306404527e+00 7.4826992840481967e+00
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15 -8.0459573339780484e+00 -2.8098768831377434e+00 7.2021609989661499e+00
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16 -7.0394187900784956e+01 4.3284348202675552e+01 3.0478355256814506e+01
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17 2.0798603484964556e+01 -2.8350845162531051e+01 1.5290163395115368e+01
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1 8.1036664069391833e+00 -3.9279459516104339e+01 -3.8959949625007155e+01
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2 4.6488532958171156e+00 3.7987813821226069e+01 3.0712083303318757e+01
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3 -7.1419656269516480e+01 9.7015207052323333e+01 7.3123837986656483e+01
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4 3.1774739774255771e+01 -4.4324760214341296e+01 -6.1918121921961003e+01
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5 5.8630133295649813e+01 -2.5003101567718115e+01 3.8957656941403842e+00
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6 -8.6686835699933500e+00 -4.2717543793109854e+01 -1.6944132920021204e+01
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7 -1.5605967450730276e+01 1.3924972058096937e+01 -3.4081311693274161e+00
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8 -1.6735469954990947e+01 -2.6654949908594496e+01 8.9412902423392993e+00
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9 -9.4705763934675620e+00 1.3861186924074314e+01 -1.2218212802251793e+00
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10 1.0864309846473817e+02 1.9311615651482960e+01 1.2534898619395602e+01
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11 -1.1889594908454491e+01 1.6849924892427488e+00 1.9039966312260486e+00
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12 9.6643785665770423e+01 1.1329932305772147e+02 -1.3435213826206018e+02
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13 -2.2815824864999897e+01 -5.9701629573330088e+01 4.1148977584672039e+01
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14 -4.6226658006998740e+01 -3.0469540424436548e+01 1.5534272011399247e+01
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15 -5.3141801628038777e+01 -1.8156497866651446e+01 4.6272398149175629e+01
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16 -7.3254211788300807e+01 1.7569251761827239e+01 7.4522974142679850e+00
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17 2.0784167932320894e+01 -2.8346879951708846e+01 1.5284477542010659e+01
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18 1.7456021018344252e+00 1.7528557172698406e+01 -7.0852460721917453e+01
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19 -2.0389936120749365e+01 -2.5462340563923114e+01 3.0421727677614534e+01
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20 1.8644334018914940e+01 7.9337833912247095e+00 4.0430733044302912e+01
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