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Tweaking exception messages to [hopefully] be a little clearer
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@tromo
tromo committed Jan 23, 2024
1 parent ddd5ebc commit 15235f6
Showing 1 changed file with 109 additions and 109 deletions.
218 changes: 109 additions & 109 deletions src/xtcwriter.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -34,7 +34,7 @@ namespace loos
// http://www.gromacs.org/Developer_Zone/Programming_Guide/XTC_Library

/******************************************************************
GNU LESSER GENERAL PUBLIC LICENSE
GNU LESSER GENERAL PUBLIC LICENSE
Version 3, 29 June 2007
Copyright (C) 2007 Free Software Foundation, Inc. <http://fsf.org/>
Expand Down Expand Up @@ -253,16 +253,16 @@ Library.
num_of_bytes = 1;
bytes[0] = 1;
num_of_bits = 0;
for (i=0; i < num_of_ints; i++) {
for (i=0; i < num_of_ints; i++) {
tmp = 0;
for (bytecnt = 0; bytecnt < num_of_bytes; bytecnt++) {
tmp = bytes[bytecnt] * sizes[i] + tmp;
bytes[bytecnt] = tmp & 0xff;
tmp >>= 8;
tmp = bytes[bytecnt] * sizes[i] + tmp;
bytes[bytecnt] = tmp & 0xff;
tmp >>= 8;
}
while (tmp != 0) {
bytes[bytecnt++] = tmp & 0xff;
tmp >>= 8;
bytes[bytecnt++] = tmp & 0xff;
tmp >>= 8;
}
num_of_bytes = bytecnt;
}
Expand Down Expand Up @@ -304,8 +304,8 @@ Library.
lastbyte = (lastbyte << num_of_bits) | num;
lastbits += num_of_bits;
if (lastbits >= 8) {
lastbits -= 8;
cbuf[cnt++] = lastbyte >> lastbits;
lastbits -= 8;
cbuf[cnt++] = lastbyte >> lastbits;
}
}
buf[0] = cnt;
Expand All @@ -332,7 +332,7 @@ Library.
*/

void XTCWriter::encodeints(int buf[], const int num_of_ints, const int num_of_bits,
const unsigned int sizes[], const unsigned int nums[]) const
const unsigned int sizes[], const unsigned int nums[]) const
{

int i;
Expand All @@ -347,34 +347,34 @@ Library.

for (i = 1; i < num_of_ints; i++) {
if (nums[i] >= sizes[i]) {
std::ostringstream oss;
oss << boost::format("Major breakdown in XTCWriter::encodeints() - num %u doesn't match size %u")
% nums[i]
% sizes[i];
throw(LOOSError(oss.str()));
std::ostringstream oss;
oss << boost::format("Major breakdown in XTCWriter::encodeints() - num %u doesn't match size %u")
% nums[i]
% sizes[i];
throw(LOOSError(oss.str()));
}
/* use one step multiply */
tmp = nums[i];
for (bytecnt = 0; bytecnt < num_of_bytes; bytecnt++) {
tmp = bytes[bytecnt] * sizes[i] + tmp;
bytes[bytecnt] = tmp & 0xff;
tmp >>= 8;
tmp = bytes[bytecnt] * sizes[i] + tmp;
bytes[bytecnt] = tmp & 0xff;
tmp >>= 8;
}
while (tmp != 0) {
bytes[bytecnt++] = tmp & 0xff;
tmp >>= 8;
bytes[bytecnt++] = tmp & 0xff;
tmp >>= 8;
}
num_of_bytes = bytecnt;
}
if (num_of_bits >= num_of_bytes * 8) {
for (i = 0; i < num_of_bytes; i++) {
encodebits(buf, 8, bytes[i]);
encodebits(buf, 8, bytes[i]);
}
encodebits(buf, num_of_bits - num_of_bytes * 8, 0);
}
else {
for (i = 0; i < num_of_bytes-1; i++){
encodebits(buf, 8, bytes[i]);
encodebits(buf, 8, bytes[i]);
}
encodebits(buf, num_of_bits- (num_of_bytes -1) * 8, bytes[i]);
}
Expand Down Expand Up @@ -431,42 +431,42 @@ Library.
{
/* find nearest integer */
if (*lfp >= 0.0)
lf = *lfp * precision + 0.5;
lf = *lfp * precision + 0.5;
else
lf = *lfp * precision - 0.5;
lf = *lfp * precision - 0.5;
if (fabs(lf) > INT_MAX-2)
{
/* scaling would cause overflow */
throw(LOOSError("Internal overflow compressing coordinates"));
/* scaling would cause overflow */
throw(LOOSError("Internal overflow compressing coordinates...check input model coordinates (#1)"));
}
lint1 = lf;
if (lint1 < minint[0]) minint[0] = lint1;
if (lint1 > maxint[0]) maxint[0] = lint1;
*lip++ = lint1;
lfp++;
if (*lfp >= 0.0)
lf = *lfp * precision + 0.5;
lf = *lfp * precision + 0.5;
else
lf = *lfp * precision - 0.5;
lf = *lfp * precision - 0.5;
if (fabs(lf) > INT_MAX-2)
{
/* scaling would cause overflow */
throw(LOOSError("Internal overflow compressing coordinates"));
/* scaling would cause overflow */
throw(LOOSError("Internal overflow compressing coordinates...check input model coordinates (#2)"));
}
lint2 = lf;
if (lint2 < minint[1]) minint[1] = lint2;
if (lint2 > maxint[1]) maxint[1] = lint2;
*lip++ = lint2;
lfp++;
if (*lfp >= 0.0)
lf = *lfp * precision + 0.5;
lf = *lfp * precision + 0.5;
else
lf = *lfp * precision - 0.5;
lf = *lfp * precision - 0.5;

// *** TDR - This is not actually used
// if (fabs(lf) > INT_MAX-2)
// {
// errval=0;
// errval=0;
// }
lint3 = lf;
if (lint3 < minint[2]) minint[2] = lint3;
Expand All @@ -475,7 +475,7 @@ Library.
lfp++;
diff = abs(oldlint1-lint1)+abs(oldlint2-lint2)+abs(oldlint3-lint3);
if (diff < mindiff && lfp > ptr + 3)
mindiff = diff;
mindiff = diff;
oldlint1 = lint1;
oldlint2 = lint2;
oldlint3 = lint3;
Expand All @@ -484,12 +484,12 @@ Library.
xdr.write(maxint, 3);

if ((float)maxint[0] - (float)minint[0] >= INT_MAX-2 ||
(float)maxint[1] - (float)minint[1] >= INT_MAX-2 ||
(float)maxint[2] - (float)minint[2] >= INT_MAX-2) {
/* turning value in unsigned by subtracting minint
(float)maxint[1] - (float)minint[1] >= INT_MAX-2 ||
(float)maxint[2] - (float)minint[2] >= INT_MAX-2) {
/* turning value to unsigned by subtracting minint
* would cause overflow
*/
throw(LOOSError("Internal overflow compressing internal coordinates"));
throw(LOOSError("Internal overflow compressing internal coordinates...check input model coordinates (#3)"));
}
sizeint[0] = maxint[0] - minint[0]+1;
sizeint[1] = maxint[1] - minint[1]+1;
Expand Down Expand Up @@ -530,49 +530,49 @@ Library.
is_small = 0;
thiscoord = (int *)(luip) + i * 3;
if (smallidx < maxidx && i >= 1 &&
abs(thiscoord[0] - prevcoord[0]) < larger &&
abs(thiscoord[1] - prevcoord[1]) < larger &&
abs(thiscoord[2] - prevcoord[2]) < larger) {
is_smaller = 1;
abs(thiscoord[0] - prevcoord[0]) < larger &&
abs(thiscoord[1] - prevcoord[1]) < larger &&
abs(thiscoord[2] - prevcoord[2]) < larger) {
is_smaller = 1;
}
else if (smallidx > minidx)
{
is_smaller = -1;
is_smaller = -1;
}
else
{
is_smaller = 0;
is_smaller = 0;
}
if (i + 1 < size)
{
if (abs(thiscoord[0] - thiscoord[3]) < smallnum &&
abs(thiscoord[1] - thiscoord[4]) < smallnum &&
abs(thiscoord[2] - thiscoord[5]) < smallnum)
{
/* interchange first with second atom for better
* compression of water molecules
*/
tmp = thiscoord[0]; thiscoord[0] = thiscoord[3];
thiscoord[3] = tmp;
tmp = thiscoord[1]; thiscoord[1] = thiscoord[4];
thiscoord[4] = tmp;
tmp = thiscoord[2]; thiscoord[2] = thiscoord[5];
thiscoord[5] = tmp;
is_small = 1;
}
if (abs(thiscoord[0] - thiscoord[3]) < smallnum &&
abs(thiscoord[1] - thiscoord[4]) < smallnum &&
abs(thiscoord[2] - thiscoord[5]) < smallnum)
{
/* interchange first with second atom for better
* compression of water molecules
*/
tmp = thiscoord[0]; thiscoord[0] = thiscoord[3];
thiscoord[3] = tmp;
tmp = thiscoord[1]; thiscoord[1] = thiscoord[4];
thiscoord[4] = tmp;
tmp = thiscoord[2]; thiscoord[2] = thiscoord[5];
thiscoord[5] = tmp;
is_small = 1;
}
}
tmpcoord[0] = thiscoord[0] - minint[0];
tmpcoord[1] = thiscoord[1] - minint[1];
tmpcoord[2] = thiscoord[2] - minint[2];
if (bitsize == 0)
{
encodebits(buf2, bitsizeint[0], tmpcoord[0]);
encodebits(buf2, bitsizeint[1], tmpcoord[1]);
encodebits(buf2, bitsizeint[2], tmpcoord[2]);
encodebits(buf2, bitsizeint[0], tmpcoord[0]);
encodebits(buf2, bitsizeint[1], tmpcoord[1]);
encodebits(buf2, bitsizeint[2], tmpcoord[2]);
}
else
{
encodeints(buf2, 3, bitsize, sizeint, tmpcoord);
encodeints(buf2, 3, bitsize, sizeint, tmpcoord);
}
prevcoord[0] = thiscoord[0];
prevcoord[1] = thiscoord[1];
Expand All @@ -582,67 +582,67 @@ Library.

run = 0;
if (is_small == 0 && is_smaller == -1)
is_smaller = 0;
is_smaller = 0;
while (is_small && run < 8*3)
{
tmpsum=0;
for(j=0;j<3;j++)
{
tmp=thiscoord[j] - prevcoord[j];
tmpsum+=tmp*tmp;
}
if (is_smaller == -1 && tmpsum >= smaller * smaller)
{
is_smaller = 0;
}
tmpsum=0;
for(j=0;j<3;j++)
{
tmp=thiscoord[j] - prevcoord[j];
tmpsum+=tmp*tmp;
}
if (is_smaller == -1 && tmpsum >= smaller * smaller)
{
is_smaller = 0;
}

tmpcoord[run++] = thiscoord[0] - prevcoord[0] + smallnum;
tmpcoord[run++] = thiscoord[1] - prevcoord[1] + smallnum;
tmpcoord[run++] = thiscoord[2] - prevcoord[2] + smallnum;
tmpcoord[run++] = thiscoord[0] - prevcoord[0] + smallnum;
tmpcoord[run++] = thiscoord[1] - prevcoord[1] + smallnum;
tmpcoord[run++] = thiscoord[2] - prevcoord[2] + smallnum;

prevcoord[0] = thiscoord[0];
prevcoord[1] = thiscoord[1];
prevcoord[2] = thiscoord[2];
prevcoord[0] = thiscoord[0];
prevcoord[1] = thiscoord[1];
prevcoord[2] = thiscoord[2];

i++;
thiscoord = thiscoord + 3;
is_small = 0;
if (i < size &&
abs(thiscoord[0] - prevcoord[0]) < smallnum &&
abs(thiscoord[1] - prevcoord[1]) < smallnum &&
abs(thiscoord[2] - prevcoord[2]) < smallnum)
{
is_small = 1;
}
i++;
thiscoord = thiscoord + 3;
is_small = 0;
if (i < size &&
abs(thiscoord[0] - prevcoord[0]) < smallnum &&
abs(thiscoord[1] - prevcoord[1]) < smallnum &&
abs(thiscoord[2] - prevcoord[2]) < smallnum)
{
is_small = 1;
}
}
if (run != prevrun || is_smaller != 0)
{
prevrun = run;
encodebits(buf2, 1, 1); /* flag the change in run-length */
encodebits(buf2, 5, run+is_smaller+1);
prevrun = run;
encodebits(buf2, 1, 1); /* flag the change in run-length */
encodebits(buf2, 5, run+is_smaller+1);
}
else
{
encodebits(buf2, 1, 0); /* flag the fact that runlength did not change */
encodebits(buf2, 1, 0); /* flag the fact that runlength did not change */
}
for (k=0; k < run; k+=3)
{
encodeints(buf2, 3, smallidx, sizesmall, &tmpcoord[k]);
encodeints(buf2, 3, smallidx, sizesmall, &tmpcoord[k]);
}
if (is_smaller != 0)
{
smallidx += is_smaller;
if (is_smaller < 0)
{
smallnum = smaller;
smaller = magicints[smallidx-1] / 2;
}
else
{
smaller = smallnum;
smallnum = magicints[smallidx] / 2;
}
sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx];
smallidx += is_smaller;
if (is_smaller < 0)
{
smallnum = smaller;
smaller = magicints[smallidx-1] / 2;
}
else
{
smaller = smallnum;
smallnum = magicints[smallidx] / 2;
}
sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx];
}
}
if (buf2[1] != 0) buf2[0]++;
Expand All @@ -662,9 +662,9 @@ Library.
size_t size3 = size * 3;
if (size3 > buf1size) {
if (buf1)
delete[] buf1;
delete[] buf1;
if (buf2)
delete[] buf2;
delete[] buf2;

buf1 = new int[size3];
size_t size3plus = size3 * 1.2;
Expand Down

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