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39 collection of in-line ready operations:
41 lookup-table optimized scalar operations:
42 real gmx_invsqrt(real x)
43 void vecinvsqrt(real in[],real out[],int n)
44 void vecrecip(real in[],real out[],int n)
49 void rvec_add(const rvec a,const rvec b,rvec c) c = a + b
50 void dvec_add(const dvec a,const dvec b,dvec c) c = a + b
51 void ivec_add(const ivec a,const ivec b,ivec c) c = a + b
52 void rvec_inc(rvec a,const rvec b) a += b
53 void dvec_inc(dvec a,const dvec b) a += b
54 void ivec_inc(ivec a,const ivec b) a += b
55 void rvec_sub(const rvec a,const rvec b,rvec c) c = a - b
56 void dvec_sub(const dvec a,const dvec b,dvec c) c = a - b
57 void rvec_dec(rvec a,rvec b) a -= b
58 void copy_rvec(const rvec a,rvec b) b = a (reals)
59 void copy_dvec(const dvec a,dvec b) b = a (reals)
60 void copy_ivec(const ivec a,ivec b) b = a (integers)
61 void ivec_sub(const ivec a,const ivec b,ivec c) c = a - b
62 void svmul(real a,rvec v1,rvec v2) v2 = a * v1
63 void dsvmul(double a,dvec v1,dvec v2) v2 = a * v1
64 void clear_rvec(rvec a) a = 0
65 void clear_dvec(dvec a) a = 0
66 void clear_ivec(rvec a) a = 0
67 void clear_rvecs(int n,rvec v[])
68 real iprod(rvec a,rvec b) = a . b (inner product)
69 double diprod(dvec a,dvec b) = a . b (inner product)
70 real iiprod(ivec a,ivec b) = a . b (integers)
71 real norm2(rvec a) = | a |^2 ( = x*y*z )
72 double dnorm2(dvec a) = | a |^2 ( = x*y*z )
73 real norm(rvec a) = | a |
74 double dnorm(dvec a) = | a |
75 void cprod(rvec a,rvec b,rvec c) c = a x b (cross product)
76 void dprod(rvec a,rvec b,rvec c) c = a x b (cross product)
77 void dprod(rvec a,rvec b,rvec c) c = a * b (direct product)
78 real cos_angle(rvec a,rvec b)
79 real cos_angle_no_table(rvec a,rvec b)
80 real distance2(rvec v1, rvec v2) = | v2 - v1 |^2
81 void unitv(rvec src,rvec dest) dest = src / |src|
82 void unitv_no_table(rvec src,rvec dest) dest = src / |src|
84 matrix (3x3) operations:
85 ! indicates that dest should not be the same as a, b or src
86 the _ur0 varieties work on matrices that have only zeros
87 in the upper right part, such as box matrices, these varieties
88 could produce less rounding errors, not due to the operations themselves,
89 but because the compiler can easier recombine the operations
90 void copy_mat(matrix a,matrix b) b = a
91 void clear_mat(matrix a) a = 0
92 void mmul(matrix a,matrix b,matrix dest) ! dest = a . b
93 void mmul_ur0(matrix a,matrix b,matrix dest) dest = a . b
94 void transpose(matrix src,matrix dest) ! dest = src*
95 void tmmul(matrix a,matrix b,matrix dest) ! dest = a* . b
96 void mtmul(matrix a,matrix b,matrix dest) ! dest = a . b*
97 real det(matrix a) = det(a)
98 void m_add(matrix a,matrix b,matrix dest) dest = a + b
99 void m_sub(matrix a,matrix b,matrix dest) dest = a - b
100 void msmul(matrix m1,real r1,matrix dest) dest = r1 * m1
101 void m_inv_ur0(matrix src,matrix dest) dest = src^-1
102 void m_inv(matrix src,matrix dest) ! dest = src^-1
103 void mvmul(matrix a,rvec src,rvec dest) ! dest = a . src
104 void mvmul_ur0(matrix a,rvec src,rvec dest) dest = a . src
105 void tmvmul_ur0(matrix a,rvec src,rvec dest) dest = a* . src
106 real trace(matrix m) = trace(m)
109 #include "types/simple.h"
111 #include "typedefs.h"
112 #include "sysstuff.h"
113 #include "gmx_fatal.h"
119 } /* avoid screwing up indentation */
123 #define EXP_LSB 0x00800000
124 #define EXP_MASK 0x7f800000
126 #define FRACT_MASK 0x007fffff
127 #define FRACT_SIZE 11 /* significant part of fraction */
128 #define FRACT_SHIFT (EXP_SHIFT-FRACT_SIZE)
129 #define EXP_ADDR(val) (((val)&EXP_MASK)>>EXP_SHIFT)
130 #define FRACT_ADDR(val) (((val)&(FRACT_MASK|EXP_LSB))>>FRACT_SHIFT)
132 #define PR_VEC(a) a[XX], a[YY], a[ZZ]
134 #ifdef GMX_SOFTWARE_INVSQRT
135 extern const unsigned int * gmx_invsqrt_exptab;
136 extern const unsigned int * gmx_invsqrt_fracttab;
147 #ifdef GMX_SOFTWARE_INVSQRT
148 static real gmx_software_invsqrt(real x)
150 const real half = 0.5;
151 const real three = 3.0;
152 t_convert result, bit_pattern;
153 unsigned int exp, fract;
160 bit_pattern.fval = x;
161 exp = EXP_ADDR(bit_pattern.bval);
162 fract = FRACT_ADDR(bit_pattern.bval);
163 result.bval = gmx_invsqrt_exptab[exp] | gmx_invsqrt_fracttab[fract];
166 y = (half*lu*(three-((x*lu)*lu)));
168 y2 = (half*y*(three-((x*y)*y)));
170 return y2; /* 10 Flops */
172 return y; /* 5 Flops */
175 #define gmx_invsqrt(x) gmx_software_invsqrt(x)
177 #endif /* gmx_invsqrt */
182 # define gmx_invsqrt(x) rsqrt(x)
184 # define gmx_invsqrt(x) (1.0/sqrt(x))
188 # define gmx_invsqrt(x) rsqrtf(x)
189 # elif defined HAVE_RSQRT
190 # define gmx_invsqrt(x) rsqrt(x)
191 # elif defined HAVE_SQRTF
192 # define gmx_invsqrt(x) (1.0/sqrtf(x))
194 # define gmx_invsqrt(x) (1.0/sqrt(x))
200 static real sqr(real x)
205 static gmx_inline double dsqr(double x)
210 /* Maclaurin series for sinh(x)/x, useful for NH chains and MTTK pressure control
211 Here, we compute it to 10th order, which might be overkill, 8th is probably enough,
212 but it's not very much more expensive. */
214 static gmx_inline real series_sinhx(real x)
217 return (1 + (x2/6.0)*(1 + (x2/20.0)*(1 + (x2/42.0)*(1 + (x2/72.0)*(1 + (x2/110.0))))));
220 void vecinvsqrt(real in[], real out[], int n);
221 /* Perform out[i]=1.0/sqrt(in[i]) for n elements */
224 void vecrecip(real in[], real out[], int n);
225 /* Perform out[i]=1.0/(in[i]) for n elements */
227 /* Note: If you need a fast version of vecinvsqrt
228 * and/or vecrecip, call detectcpu() and run the SSE/3DNow/SSE2/Altivec
229 * versions if your hardware supports it.
231 * To use those routines, your memory HAS TO BE CACHE-ALIGNED.
232 * Use snew_aligned(ptr,size,32) to allocate and sfree_aligned to free.
236 static gmx_inline void rvec_add(const rvec a, const rvec b, rvec c)
249 static gmx_inline void dvec_add(const dvec a, const dvec b, dvec c)
262 static gmx_inline void ivec_add(const ivec a, const ivec b, ivec c)
275 static gmx_inline void rvec_inc(rvec a, const rvec b)
288 static gmx_inline void dvec_inc(dvec a, const dvec b)
301 static gmx_inline void rvec_sub(const rvec a, const rvec b, rvec c)
314 static gmx_inline void dvec_sub(const dvec a, const dvec b, dvec c)
327 static gmx_inline void rvec_dec(rvec a, const rvec b)
340 static gmx_inline void copy_rvec(const rvec a, rvec b)
347 static gmx_inline void copy_rvecn(rvec *a, rvec *b, int startn, int endn)
350 for (i = startn; i < endn; i++)
358 static gmx_inline void copy_dvec(const dvec a, dvec b)
365 static gmx_inline void copy_ivec(const ivec a, ivec b)
372 static gmx_inline void ivec_sub(const ivec a, const ivec b, ivec c)
385 static gmx_inline void copy_mat(matrix a, matrix b)
387 copy_rvec(a[XX], b[XX]);
388 copy_rvec(a[YY], b[YY]);
389 copy_rvec(a[ZZ], b[ZZ]);
392 static gmx_inline void svmul(real a, const rvec v1, rvec v2)
399 static gmx_inline void dsvmul(double a, const dvec v1, dvec v2)
406 static gmx_inline real distance2(const rvec v1, const rvec v2)
408 return sqr(v2[XX]-v1[XX]) + sqr(v2[YY]-v1[YY]) + sqr(v2[ZZ]-v1[ZZ]);
411 static gmx_inline void clear_rvec(rvec a)
413 /* The ibm compiler has problems with inlining this
414 * when we use a const real variable
421 static gmx_inline void clear_dvec(dvec a)
423 /* The ibm compiler has problems with inlining this
424 * when we use a const real variable
431 static gmx_inline void clear_ivec(ivec a)
438 static gmx_inline void clear_rvecs(int n, rvec v[])
440 /* memset(v[0],0,DIM*n*sizeof(v[0][0])); */
443 for (i = 0; (i < n); i++)
449 static gmx_inline void clear_mat(matrix a)
451 /* memset(a[0],0,DIM*DIM*sizeof(a[0][0])); */
453 const real nul = 0.0;
455 a[XX][XX] = a[XX][YY] = a[XX][ZZ] = nul;
456 a[YY][XX] = a[YY][YY] = a[YY][ZZ] = nul;
457 a[ZZ][XX] = a[ZZ][YY] = a[ZZ][ZZ] = nul;
460 static gmx_inline real iprod(const rvec a, const rvec b)
462 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
465 static gmx_inline double diprod(const dvec a, const dvec b)
467 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
470 static gmx_inline int iiprod(const ivec a, const ivec b)
472 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
475 static gmx_inline real norm2(const rvec a)
477 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
480 static gmx_inline double dnorm2(const dvec a)
482 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
486 * As dnorm() uses sqrt() (which is slow) _only_ use it if you are sure you
487 * don't need 1/dnorm(), otherwise use dnorm2()*dinvnorm(). */
488 static gmx_inline double dnorm(const dvec a)
490 return sqrt(diprod(a, a));
494 * As norm() uses sqrtf() (which is slow) _only_ use it if you are sure you
495 * don't need 1/norm(), otherwise use norm2()*invnorm(). */
496 static gmx_inline real norm(const rvec a)
498 /* This is ugly, but we deliberately do not define gmx_sqrt() and handle the
499 * float/double case here instead to avoid gmx_sqrt() being accidentally used. */
502 #elif defined HAVE_SQRTF
503 return sqrtf(iprod(a, a));
505 return sqrt(iprod(a, a));
509 static gmx_inline real invnorm(const rvec a)
511 return gmx_invsqrt(norm2(a));
514 static gmx_inline real dinvnorm(const dvec a)
516 return gmx_invsqrt(dnorm2(a));
520 * Do _not_ use these routines to calculate the angle between two vectors
521 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
522 * is very flat close to -1 and 1, which will lead to accuracy-loss.
523 * Instead, use the new gmx_angle() function directly.
525 static gmx_inline real
526 cos_angle(const rvec a, const rvec b)
529 * ax*bx + ay*by + az*bz
530 * cos-vec (a,b) = ---------------------
535 double aa, bb, ip, ipa, ipb, ipab; /* For accuracy these must be double! */
537 ip = ipa = ipb = 0.0;
538 for (m = 0; (m < DIM); m++) /* 18 */
549 cosval = ip*gmx_invsqrt(ipab); /* 7 */
569 * Do _not_ use these routines to calculate the angle between two vectors
570 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
571 * is very flat close to -1 and 1, which will lead to accuracy-loss.
572 * Instead, use the new gmx_angle() function directly.
574 static gmx_inline real
575 cos_angle_no_table(const rvec a, const rvec b)
577 /* This version does not need the invsqrt lookup table */
580 double aa, bb, ip, ipa, ipb; /* For accuracy these must be double! */
582 ip = ipa = ipb = 0.0;
583 for (m = 0; (m < DIM); m++) /* 18 */
591 cosval = ip/sqrt(ipa*ipb); /* 12 */
606 static gmx_inline void cprod(const rvec a, const rvec b, rvec c)
608 c[XX] = a[YY]*b[ZZ]-a[ZZ]*b[YY];
609 c[YY] = a[ZZ]*b[XX]-a[XX]*b[ZZ];
610 c[ZZ] = a[XX]*b[YY]-a[YY]*b[XX];
613 static gmx_inline void dcprod(const dvec a, const dvec b, dvec c)
615 c[XX] = a[YY]*b[ZZ]-a[ZZ]*b[YY];
616 c[YY] = a[ZZ]*b[XX]-a[XX]*b[ZZ];
617 c[ZZ] = a[XX]*b[YY]-a[YY]*b[XX];
620 /* This routine calculates the angle between a & b without any loss of accuracy close to 0/PI.
621 * If you only need cos(theta), use the cos_angle() routines to save a few cycles.
622 * This routine is faster than it might appear, since atan2 is accelerated on many CPUs (e.g. x86).
624 static gmx_inline real
625 gmx_angle(const rvec a, const rvec b)
635 return atan2(wlen, s);
638 static gmx_inline void mmul_ur0(matrix a, matrix b, matrix dest)
640 dest[XX][XX] = a[XX][XX]*b[XX][XX];
643 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX];
644 dest[YY][YY] = a[YY][YY]*b[YY][YY];
646 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
647 dest[ZZ][YY] = a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
648 dest[ZZ][ZZ] = a[ZZ][ZZ]*b[ZZ][ZZ];
651 static gmx_inline void mmul(matrix a, matrix b, matrix dest)
653 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[XX][YY]*b[YY][XX]+a[XX][ZZ]*b[ZZ][XX];
654 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[YY][ZZ]*b[ZZ][XX];
655 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
656 dest[XX][YY] = a[XX][XX]*b[XX][YY]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[ZZ][YY];
657 dest[YY][YY] = a[YY][XX]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[ZZ][YY];
658 dest[ZZ][YY] = a[ZZ][XX]*b[XX][YY]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
659 dest[XX][ZZ] = a[XX][XX]*b[XX][ZZ]+a[XX][YY]*b[YY][ZZ]+a[XX][ZZ]*b[ZZ][ZZ];
660 dest[YY][ZZ] = a[YY][XX]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[YY][ZZ]*b[ZZ][ZZ];
661 dest[ZZ][ZZ] = a[ZZ][XX]*b[XX][ZZ]+a[ZZ][YY]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
664 static gmx_inline void transpose(matrix src, matrix dest)
666 dest[XX][XX] = src[XX][XX];
667 dest[YY][XX] = src[XX][YY];
668 dest[ZZ][XX] = src[XX][ZZ];
669 dest[XX][YY] = src[YY][XX];
670 dest[YY][YY] = src[YY][YY];
671 dest[ZZ][YY] = src[YY][ZZ];
672 dest[XX][ZZ] = src[ZZ][XX];
673 dest[YY][ZZ] = src[ZZ][YY];
674 dest[ZZ][ZZ] = src[ZZ][ZZ];
677 static gmx_inline void tmmul(matrix a, matrix b, matrix dest)
679 /* Computes dest=mmul(transpose(a),b,dest) - used in do_pr_pcoupl */
680 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[YY][XX]*b[YY][XX]+a[ZZ][XX]*b[ZZ][XX];
681 dest[XX][YY] = a[XX][XX]*b[XX][YY]+a[YY][XX]*b[YY][YY]+a[ZZ][XX]*b[ZZ][YY];
682 dest[XX][ZZ] = a[XX][XX]*b[XX][ZZ]+a[YY][XX]*b[YY][ZZ]+a[ZZ][XX]*b[ZZ][ZZ];
683 dest[YY][XX] = a[XX][YY]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[ZZ][YY]*b[ZZ][XX];
684 dest[YY][YY] = a[XX][YY]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[ZZ][YY]*b[ZZ][YY];
685 dest[YY][ZZ] = a[XX][YY]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[ZZ][YY]*b[ZZ][ZZ];
686 dest[ZZ][XX] = a[XX][ZZ]*b[XX][XX]+a[YY][ZZ]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
687 dest[ZZ][YY] = a[XX][ZZ]*b[XX][YY]+a[YY][ZZ]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
688 dest[ZZ][ZZ] = a[XX][ZZ]*b[XX][ZZ]+a[YY][ZZ]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
691 static gmx_inline void mtmul(matrix a, matrix b, matrix dest)
693 /* Computes dest=mmul(a,transpose(b),dest) - used in do_pr_pcoupl */
694 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[XX][YY]*b[XX][YY]+a[XX][ZZ]*b[XX][ZZ];
695 dest[XX][YY] = a[XX][XX]*b[YY][XX]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[YY][ZZ];
696 dest[XX][ZZ] = a[XX][XX]*b[ZZ][XX]+a[XX][YY]*b[ZZ][YY]+a[XX][ZZ]*b[ZZ][ZZ];
697 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[XX][YY]+a[YY][ZZ]*b[XX][ZZ];
698 dest[YY][YY] = a[YY][XX]*b[YY][XX]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[YY][ZZ];
699 dest[YY][ZZ] = a[YY][XX]*b[ZZ][XX]+a[YY][YY]*b[ZZ][YY]+a[YY][ZZ]*b[ZZ][ZZ];
700 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[XX][YY]+a[ZZ][ZZ]*b[XX][ZZ];
701 dest[ZZ][YY] = a[ZZ][XX]*b[YY][XX]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[YY][ZZ];
702 dest[ZZ][ZZ] = a[ZZ][XX]*b[ZZ][XX]+a[ZZ][YY]*b[ZZ][YY]+a[ZZ][ZZ]*b[ZZ][ZZ];
705 static gmx_inline real det(matrix a)
707 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
708 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
709 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
712 static gmx_inline void m_add(matrix a, matrix b, matrix dest)
714 dest[XX][XX] = a[XX][XX]+b[XX][XX];
715 dest[XX][YY] = a[XX][YY]+b[XX][YY];
716 dest[XX][ZZ] = a[XX][ZZ]+b[XX][ZZ];
717 dest[YY][XX] = a[YY][XX]+b[YY][XX];
718 dest[YY][YY] = a[YY][YY]+b[YY][YY];
719 dest[YY][ZZ] = a[YY][ZZ]+b[YY][ZZ];
720 dest[ZZ][XX] = a[ZZ][XX]+b[ZZ][XX];
721 dest[ZZ][YY] = a[ZZ][YY]+b[ZZ][YY];
722 dest[ZZ][ZZ] = a[ZZ][ZZ]+b[ZZ][ZZ];
725 static gmx_inline void m_sub(matrix a, matrix b, matrix dest)
727 dest[XX][XX] = a[XX][XX]-b[XX][XX];
728 dest[XX][YY] = a[XX][YY]-b[XX][YY];
729 dest[XX][ZZ] = a[XX][ZZ]-b[XX][ZZ];
730 dest[YY][XX] = a[YY][XX]-b[YY][XX];
731 dest[YY][YY] = a[YY][YY]-b[YY][YY];
732 dest[YY][ZZ] = a[YY][ZZ]-b[YY][ZZ];
733 dest[ZZ][XX] = a[ZZ][XX]-b[ZZ][XX];
734 dest[ZZ][YY] = a[ZZ][YY]-b[ZZ][YY];
735 dest[ZZ][ZZ] = a[ZZ][ZZ]-b[ZZ][ZZ];
738 static gmx_inline void msmul(matrix m1, real r1, matrix dest)
740 dest[XX][XX] = r1*m1[XX][XX];
741 dest[XX][YY] = r1*m1[XX][YY];
742 dest[XX][ZZ] = r1*m1[XX][ZZ];
743 dest[YY][XX] = r1*m1[YY][XX];
744 dest[YY][YY] = r1*m1[YY][YY];
745 dest[YY][ZZ] = r1*m1[YY][ZZ];
746 dest[ZZ][XX] = r1*m1[ZZ][XX];
747 dest[ZZ][YY] = r1*m1[ZZ][YY];
748 dest[ZZ][ZZ] = r1*m1[ZZ][ZZ];
751 static gmx_inline void m_inv_ur0(matrix src, matrix dest)
753 double tmp = src[XX][XX]*src[YY][YY]*src[ZZ][ZZ];
754 if (fabs(tmp) <= 100*GMX_REAL_MIN)
756 gmx_fatal(FARGS, "Can not invert matrix, determinant is zero");
759 dest[XX][XX] = 1/src[XX][XX];
760 dest[YY][YY] = 1/src[YY][YY];
761 dest[ZZ][ZZ] = 1/src[ZZ][ZZ];
762 dest[ZZ][XX] = (src[YY][XX]*src[ZZ][YY]*dest[YY][YY]
763 - src[ZZ][XX])*dest[XX][XX]*dest[ZZ][ZZ];
764 dest[YY][XX] = -src[YY][XX]*dest[XX][XX]*dest[YY][YY];
765 dest[ZZ][YY] = -src[ZZ][YY]*dest[YY][YY]*dest[ZZ][ZZ];
771 static gmx_inline void m_inv(matrix src, matrix dest)
773 const real smallreal = (real)1.0e-24;
774 const real largereal = (real)1.0e24;
781 if ((fc <= smallreal) || (fc >= largereal))
783 gmx_fatal(FARGS, "Can not invert matrix, determinant = %e", deter);
786 dest[XX][XX] = c*(src[YY][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[YY][ZZ]);
787 dest[XX][YY] = -c*(src[XX][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[XX][ZZ]);
788 dest[XX][ZZ] = c*(src[XX][YY]*src[YY][ZZ]-src[YY][YY]*src[XX][ZZ]);
789 dest[YY][XX] = -c*(src[YY][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[YY][ZZ]);
790 dest[YY][YY] = c*(src[XX][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[XX][ZZ]);
791 dest[YY][ZZ] = -c*(src[XX][XX]*src[YY][ZZ]-src[YY][XX]*src[XX][ZZ]);
792 dest[ZZ][XX] = c*(src[YY][XX]*src[ZZ][YY]-src[ZZ][XX]*src[YY][YY]);
793 dest[ZZ][YY] = -c*(src[XX][XX]*src[ZZ][YY]-src[ZZ][XX]*src[XX][YY]);
794 dest[ZZ][ZZ] = c*(src[XX][XX]*src[YY][YY]-src[YY][XX]*src[XX][YY]);
797 static gmx_inline void mvmul(matrix a, const rvec src, rvec dest)
799 dest[XX] = a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
800 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
801 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
804 static gmx_inline void mvmul_ur0(matrix a, const rvec src, rvec dest)
806 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
807 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY];
808 dest[XX] = a[XX][XX]*src[XX];
811 static gmx_inline void tmvmul_ur0(matrix a, const rvec src, rvec dest)
813 dest[XX] = a[XX][XX]*src[XX]+a[YY][XX]*src[YY]+a[ZZ][XX]*src[ZZ];
814 dest[YY] = a[YY][YY]*src[YY]+a[ZZ][YY]*src[ZZ];
815 dest[ZZ] = a[ZZ][ZZ]*src[ZZ];
818 static gmx_inline void unitv(const rvec src, rvec dest)
822 linv = gmx_invsqrt(norm2(src));
823 dest[XX] = linv*src[XX];
824 dest[YY] = linv*src[YY];
825 dest[ZZ] = linv*src[ZZ];
828 static gmx_inline void unitv_no_table(const rvec src, rvec dest)
832 linv = 1.0/sqrt(norm2(src));
833 dest[XX] = linv*src[XX];
834 dest[YY] = linv*src[YY];
835 dest[ZZ] = linv*src[ZZ];
838 static void calc_lll(rvec box, rvec lll)
840 lll[XX] = 2.0*M_PI/box[XX];
841 lll[YY] = 2.0*M_PI/box[YY];
842 lll[ZZ] = 2.0*M_PI/box[ZZ];
845 static gmx_inline real trace(matrix m)
847 return (m[XX][XX]+m[YY][YY]+m[ZZ][ZZ]);
850 static gmx_inline real _divide_err(real a, real b, const char *file, int line)
852 if (fabs(b) <= GMX_REAL_MIN)
854 gmx_fatal(FARGS, "Dividing by zero, file %s, line %d", file, line);
859 static gmx_inline int _mod(int a, int b, char *file, int line)
863 gmx_fatal(FARGS, "Modulo zero, file %s, line %d", file, line);
868 /* Operations on multidimensional rvecs, used e.g. in edsam.c */
869 static void m_rveccopy(int dim, rvec *a, rvec *b)
874 for (i = 0; i < dim; i++)
876 copy_rvec(a[i], b[i]);
880 /*computer matrix vectors from base vectors and angles */
881 static void matrix_convert(matrix box, rvec vec, rvec angle)
883 svmul(DEG2RAD, angle, angle);
884 box[XX][XX] = vec[XX];
885 box[YY][XX] = vec[YY]*cos(angle[ZZ]);
886 box[YY][YY] = vec[YY]*sin(angle[ZZ]);
887 box[ZZ][XX] = vec[ZZ]*cos(angle[YY]);
888 box[ZZ][YY] = vec[ZZ]
889 *(cos(angle[XX])-cos(angle[YY])*cos(angle[ZZ]))/sin(angle[ZZ]);
890 box[ZZ][ZZ] = sqrt(sqr(vec[ZZ])
891 -box[ZZ][XX]*box[ZZ][XX]-box[ZZ][YY]*box[ZZ][YY]);
894 #define divide_err(a, b) _divide_err((a), (b), __FILE__, __LINE__)
895 #define mod(a, b) _mod((a), (b), __FILE__, __LINE__)