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silence compiler warnings

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This commit is contained in:
Axel Kohlmeyer
2021-12-31 23:46:33 -05:00
parent 27a6c63aeb
commit e5c517c8d8
3 changed files with 39 additions and 41 deletions
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2
src/EXTRA-MOLECULE/bond_fene_nm.cpp
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@ -47,7 +47,7 @@ void BondFENENM::compute(int eflag, int vflag)
{
int i1, i2, n, type;
double delx, dely, delz, ebond, fbond;
double rsq, r0sq, rlogarg, sr2, sr6;
double rsq, r0sq, rlogarg, sr6;
double r;
ebond = sr6 = 0.0;

76
src/MOLFILE/molfile_interface.cpp
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@ -75,25 +75,25 @@ extern "C" {
/* corresponding table of masses. */
static const float pte_mass[] = {
/* X */ 0.00000, 1.00794, 4.00260, 6.941, 9.012182, 10.811,
/* C */ 12.0107, 14.0067, 15.9994, 18.9984032, 20.1797,
/* Na */ 22.989770, 24.3050, 26.981538, 28.0855, 30.973761,
/* S */ 32.065, 35.453, 39.948, 39.0983, 40.078, 44.955910,
/* Ti */ 47.867, 50.9415, 51.9961, 54.938049, 55.845, 58.9332,
/* Ni */ 58.6934, 63.546, 65.409, 69.723, 72.64, 74.92160,
/* Se */ 78.96, 79.904, 83.798, 85.4678, 87.62, 88.90585,
/* Zr */ 91.224, 92.90638, 95.94, 98.0, 101.07, 102.90550,
/* Pd */ 106.42, 107.8682, 112.411, 114.818, 118.710, 121.760,
/* Te */ 127.60, 126.90447, 131.293, 132.90545, 137.327,
/* La */ 138.9055, 140.116, 140.90765, 144.24, 145.0, 150.36,
/* Eu */ 151.964, 157.25, 158.92534, 162.500, 164.93032,
/* Er */ 167.259, 168.93421, 173.04, 174.967, 178.49, 180.9479,
/* W */ 183.84, 186.207, 190.23, 192.217, 195.078, 196.96655,
/* Hg */ 200.59, 204.3833, 207.2, 208.98038, 209.0, 210.0, 222.0,
/* Fr */ 223.0, 226.0, 227.0, 232.0381, 231.03588, 238.02891,
/* Np */ 237.0, 244.0, 243.0, 247.0, 247.0, 251.0, 252.0, 257.0,
/* Md */ 258.0, 259.0, 262.0, 261.0, 262.0, 266.0, 264.0, 269.0,
/* Mt */ 268.0, 271.0, 272.0
/* X */ 0.00000f, 1.00794f, 4.00260f, 6.941f, 9.012182f, 10.811f,
/* C */ 12.0107f, 14.0067f, 15.9994f, 18.9984032f, 20.1797f,
/* Na */ 22.989770f, 24.3050f, 26.981538f, 28.0855f, 30.973761f,
/* S */ 32.065f, 35.453f, 39.948f, 39.0983f, 40.078f, 44.955910f,
/* Ti */ 47.867f, 50.9415f, 51.9961f, 54.938049f, 55.845f, 58.9332f,
/* Ni */ 58.6934f, 63.546f, 65.409f, 69.723f, 72.64f, 74.92160f,
/* Se */ 78.96f, 79.904f, 83.798f, 85.4678f, 87.62f, 88.90585f,
/* Zr */ 91.224f, 92.90638f, 95.94f, 98.0f, 101.07f, 102.90550f,
/* Pd */ 106.42f, 107.8682f, 112.411f, 114.818f, 118.710f, 121.760f,
/* Te */ 127.60f, 126.90447f, 131.293f, 132.90545f, 137.327f,
/* La */ 138.9055f, 140.116f, 140.90765f, 144.24f, 145.0f, 150.36f,
/* Eu */ 151.964f, 157.25f, 158.92534f, 162.500f, 164.93032f,
/* Er */ 167.259f, 168.93421f, 173.04f, 174.967f, 178.49f, 180.9479f,
/* W */ 183.84f, 186.207f, 190.23f, 192.217f, 195.078f, 196.96655f,
/* Hg */ 200.59f, 204.3833f, 207.2f, 208.98038f, 209.0f, 210.0f, 222.0f,
/* Fr */ 223.0f, 226.0f, 227.0f, 232.0381f, 231.03588f, 238.02891f,
/* Np */ 237.0f, 244.0f, 243.0f, 247.0f, 247.0f, 251.0f, 252.0f, 257.0f,
/* Md */ 258.0f, 259.0f, 262.0f, 261.0f, 262.0f, 266.0f, 264.0f, 269.0f,
/* Mt */ 268.0f, 271.0f, 272.0f
};
/*
@ -107,25 +107,25 @@ extern "C" {
* Rmin/2 parameters for (SOD, POT, CLA, CAL, MG, CES) by default.
*/
static const float pte_vdw_radius[] = {
/* X */ 1.5, 1.2, 1.4, 1.82, 2.0, 2.0,
/* C */ 1.7, 1.55, 1.52, 1.47, 1.54,
/* Na */ 1.36, 1.18, 2.0, 2.1, 1.8,
/* S */ 1.8, 2.27, 1.88, 1.76, 1.37, 2.0,
/* Ti */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
/* Ni */ 1.63, 1.4, 1.39, 1.07, 2.0, 1.85,
/* Se */ 1.9, 1.85, 2.02, 2.0, 2.0, 2.0,
/* Zr */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
/* Pd */ 1.63, 1.72, 1.58, 1.93, 2.17, 2.0,
/* Te */ 2.06, 1.98, 2.16, 2.1, 2.0,
/* La */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
/* Eu */ 2.0, 2.0, 2.0, 2.0, 2.0,
/* Er */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
/* W */ 2.0, 2.0, 2.0, 2.0, 1.72, 1.66,
/* Hg */ 1.55, 1.96, 2.02, 2.0, 2.0, 2.0, 2.0,
/* Fr */ 2.0, 2.0, 2.0, 2.0, 2.0, 1.86,
/* Np */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
/* Md */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
/* Mt */ 2.0, 2.0, 2.0
/* X */ 1.5f, 1.2f, 1.4f, 1.82f, 2.0f, 2.0f,
/* C */ 1.7f, 1.55f, 1.52f, 1.47f, 1.54f,
/* Na */ 1.36f, 1.18f, 2.0f, 2.1f, 1.8f,
/* S */ 1.8f, 2.27f, 1.88f, 1.76f, 1.37f, 2.0f,
/* Ti */ 2.0f, 2.0f, 2.0f, 2.0f, 2.0f, 2.0f,
/* Ni */ 1.63f, 1.4f, 1.39f, 1.07f, 2.0f, 1.85f,
/* Se */ 1.9f, 1.85f, 2.02f, 2.0f, 2.0f, 2.0f,
/* Zr */ 2.0f, 2.0f, 2.0f, 2.0f, 2.0f, 2.0f,
/* Pd */ 1.63f, 1.72f, 1.58f, 1.93f, 2.17f, 2.0f,
/* Te */ 2.06f, 1.98f, 2.16f, 2.1f, 2.0f,
/* La */ 2.0f, 2.0f, 2.0f, 2.0f, 2.0f, 2.0f,
/* Eu */ 2.0f, 2.0f, 2.0f, 2.0f, 2.0f,
/* Er */ 2.0f, 2.0f, 2.0f, 2.0f, 2.0f, 2.0f,
/* W */ 2.0f, 2.0f, 2.0f, 2.0f, 1.72f, 1.66f,
/* Hg */ 1.55f, 1.96f, 2.02f, 2.0f, 2.0f, 2.0f, 2.0f,
/* Fr */ 2.0f, 2.0f, 2.0f, 2.0f, 2.0f, 1.86f,
/* Np */ 2.0f, 2.0f, 2.0f, 2.0f, 2.0f, 2.0f, 2.0f, 2.0f,
/* Md */ 2.0f, 2.0f, 2.0f, 2.0f, 2.0f, 2.0f, 2.0f, 2.0f,
/* Mt */ 2.0f, 2.0f, 2.0f
};
/* lookup functions */

2
src/output.cpp
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@ -344,8 +344,6 @@ void Output::setup(int memflag)
// can't remove an uneeded addstep from a compute, b/c don't know
// what other command may have added it
int writeflag;
if (next_dump_any == ntimestep) {
for (int idump = 0; idump < ndump; idump++) {